Methyl 4-(4-fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl)amino)-5-pyrimidinecarboxylate

HCID 9929821

Notes Reactions

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Basic information

CAS: 289042-11-1
Standard SMILES: COC(=O)c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIKey: BYVHIGJQQZGFPU-UHFFFAOYSA-N
Molecular formula: C17H20FN3O4S
Average molar mass: 381.4 g/mol
Monoisotopic mass: 381.11585534

Names & identifiers

Preferred name: Methyl 4-(4-fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl)amino)-5-pyrimidinecarboxylate
IUPAC: methyl 4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidine-5-carboxylate
English name: Methyl 4-(4-fluorophenyl)-6-isopropyl-2-[(N-methyl-N-methylsulfonyl)amino]pyrimidine-5-carboxylate
Molecular formula: C17H20FN3O4S
Molecular weight: 381.42

Names & synonyms

Methyl 4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinecarboxylateMethyl 4-(4-fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl)amino)-5-pyrimidinecarboxylateRefChem:815946289042-11-1Methyl 4-(4-fluorophenyl)-6-isopropyl-2-[(N-methyl-N-methylsulfonyl)amino]pyrimidine-5-carboxylatemethyl 4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidine-5-carboxylate5-Pyrimidinecarboxylic acid, 4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-, methyl esterRosuvastatin Impurity 68MFCD08235142methyl 4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidine-5-carboxylatemethyl 4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidine-5-carboxylateMethyl 4-(4-fluorophenyl)-6-isopropyl-2-(N-methyl-N-methylsulfonyl)amino] pyrimidine-5-carboxylate

Show more names

Z-6ZD-1AKOS 91016Methyl 4-(4-fluorophRosuvastatin Impurity 72Rosuvastatin Impurity Z-6rosuvastatin intermediates Z-6Rosuvastatin intermediate R-1-1Rosuvastatin Intermediate Impurity 1

Methyl 4-(4-Fluorophenyl)-6-isopropyl-2-[N-methyl-N-(methylsulfonyl)amino]pyrimidine-5-carboxylateC17H20FN3O4SMethyl 4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methanesulfonamido)pyrimidine-5-carboxylateRosuvastatin Impurity 259TN94U8GTDSCHEMBL1752130DTXSID90433000AC-448

Database identifiers

CAS: 289042-11-1
PubChem CID: 9929821
DTXSID: DTXSID90433000
UNII: 9TN94U8GTD
EC Number: 608-290-6
Nikkaji: J1.836.215E

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 97.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 6
Heavy atoms: 26
Formal charge: 0
Complexity: 587

Physicochemical properties

Melting point: 127 · 127-129°C
Boiling point: 552 · 552.0±60.0 °C(Predicted)
Density: 1.304 · 1.304±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Solid
pka: -1.85 · -1.85±0.10(Predicted)
color: White
CAS DataBase Reference: 289042 · 289042-11-1(CAS DataBase Reference)
Symbol(GHS): 8 · GHS08
Signal word: Warning
Hazard statements: 361 · H361-H412
Precautionary statements: 201 · P201-P202-P281-P308+P313-P405-P501-P273-P501

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

P203, P273, P280, P318, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesRepr. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS08
Hazard statements: H361-H412
Precautionary statements: P201-P202-P281-P308+P313-P405-P501-P273-P501

Chemistry & industry

Applications

UsesAn intermediate of Rosuvastatin (R700500).

Suppliers100 total

济南百隆化学有限公司[email protected] · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

Related reactions

47 records

New reaction record

HRID 50106As productuspto-grants-2004_03

HRID 50107As productuspto-grants-2004_03

HRID 50110As productuspto-grants-2004_03

HRID 50111As productuspto-grants-2004_03

HRID 97792As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 186837As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 197151As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 208038As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

Compound notes

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