6-Chloro-3-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

HCID 820107CAS 887581-47-7

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)n1c(=O)cc(Cl)[nH]c1=O
InChIKey: KGNSZFNQYGWUGX-UHFFFAOYSA-N
Molecular formula: C7H9ClN2O2
Average molar mass: 188.61 g/mol

Names & identifiers

Preferred name: 6-Chloro-3-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC: 6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione
English name: 6-CHLORO-3-(1-METHYLETHYL)-2,4-(1H,3H)-PYRIMIDINEDIONE
Molecular formula: C7H9ClN2O2
Molecular weight: 188.61

Names & synonyms

887581-47-76-chloro-3-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dioneRefChem:541611873-464-26-chloro-3-isopropylpyrimidine-2,4(1H,3H)-dioneMFCD030014436-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione2,4(1H,3H)-pyrimidinedione, 6-chloro-3-(1-methylethyl)-3-isopropyl-6-chlorouracil6-chloro-3-isopropyl-1H-pyrimidine-2,4-dione89L3FBL6VHSCHEMBL10855053

Show more names

6-Chloro-3-isopropylpyrimidin-2,4 (1H, 3H) - dione6-CHLORO-3-(1-METHYLETHYL)-2,4-(1H,3H)-PYRIMIDINEDIONE6-chloro-3-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione - [C87771]

KGNSZFNQYGWUGX-UHFFFAOYSA-NALBB-036609Mavacamten Intermediates Impurity 1MKB58147SBB090860AKOS006277779PB43733PS-15571

Database identifiers

CAS: 887581-47-7
PubChem CID: 820107
UNII: 89L3FBL6VH
EC Number: 873-464-2

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 49.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 260

Physicochemical properties

Density: 1.34 · 1.34±0.1 g/cm3(Predicted)
pka: 7.03 · 7.03±0.40(Predicted)
InChI: InChI=1S/C7H9ClN2O2/c1-4(2)10-6(11)3-5(8)9-7(10)12/h3-4H,1-2H3,(H,9,12)
InChIKey: KGNSZFNQYGWUGX-UHFFFAOYSA-N
SMILES: C1(=O)NC(Cl)=CC(=O)N1C(C)C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H302-H319-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, 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 CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H302-H319-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501