Methyl [4-methyl-2-(4-nitrobenzyl)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate

HCID 59514538

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)Cc1c(C)nc(Cc2ccc([N+](=O)[O-])cc2)nc1N1CCCC1
InChIKey: UDSUZQCSWWADQM-UHFFFAOYSA-N
Molecular formula: C19H22N4O4
Average molar mass: 370.4 g/mol
Monoisotopic mass: 370.1641052

Names & identifiers

Preferred name: Methyl [4-methyl-2-(4-nitrobenzyl)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate
IUPAC: methyl 2-[4-methyl-2-[(4-nitrophenyl)methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate

Names & synonyms

SCHEMBL12569068UDSUZQCSWWADQM-UHFFFAOYSA-Nmethyl [4-methyl-2-(4-nitrobenzyl)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetatemethyl[4-methyl-2-(4-nitrobenzyl)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetate

Database identifiers

PubChem CID: 59514538

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 101 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 6
Heavy atoms: 27
Formal charge: 0
Complexity: 512

Related reactions

6 records

New reaction record

HRID 829399As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 1133098As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1159675As productuspto-grants-2010_10

HRID 1159676As reactantuspto-grants-2010_10

HRID 2422162As productuspto-grants-2011_06

HRID 2422163As reactantuspto-grants-2011_06

Compound notes

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