N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxo-2-thiophen-2-ylacetamide

C23H17ClN4O3S — CID 142008235

IUPACN-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxo-2-thiophen-2-ylacetamide
SMILESCc1c(-c2ccc(NC(=O)C(=O)c3cccs3)cc2)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C23H17ClN4O3S/c1-13-19(27-23(28-21(13)30)26-17-10-6-15(24)7-11-17)14-4-8-16(9-5-14)25-22(31)20(29)18-3-2-12-32-18/h2-12H,1H3,(H,25,31)(H2,26,27,28,30)
InChIKeyVPZJCEASAYHWBR-UHFFFAOYSA-N
MW464.93 g/mol
LogP5.03
Rot. Bonds6

About N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxo-2-thiophen-2-ylacetamide

N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxo-2-thiophen-2-ylacetamide (PubChem CID 142008235) has the molecular formula C23H17ClN4O3S and a molecular weight of 464.93 g/mol. Its IUPAC name is N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxo-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxo-2-thiophen-2-ylacetamide
PubChem CID142008235
Molecular FormulaC23H17ClN4O3S
Molecular Weight464.93 g/mol
Exact Mass464.07
IUPAC NameN-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxo-2-thiophen-2-ylacetamide
SMILESCc1c(-c2ccc(NC(=O)C(=O)c3cccs3)cc2)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C23H17ClN4O3S/c1-13-19(27-23(28-21(13)30)26-17-10-6-15(24)7-11-17)14-4-8-16(9-5-14)25-22(31)20(29)18-3-2-12-32-18/h2-12H,1H3,(H,25,31)(H2,26,27,28,30)
InChIKeyVPZJCEASAYHWBR-UHFFFAOYSA-N
XLogP5.03
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.93
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxooctanamide
CID 142008206
N-[4-[[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]acetamide
CID 142008336
N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methoxybenzamide
CID 142008292
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-(4-nitrophenyl)-2-oxoacetamide
CID 135682331
N-(3-chloro-2-methylphenyl)-2-oxo-2-thiophen-2-ylacetamide
CID 94288943
N-[4-[(5-oxo-6-thiophen-2-yl-4H-1,2,4-triazin-3-yl)amino]phenyl]acetamide
CID 136778844
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-3-carboxamide
CID 135682381
N-[3-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-fluorobenzenesulfonamide
CID 142008247
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]methanesulfonamide
CID 135682384
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxoimidazolidine-4-carboxamide
CID 135682341
N-(4-cyanophenyl)-2-oxo-2-thiophen-2-ylacetamide
CID 82120465
2-(4-chloroanilino)-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 136740952

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxo-2-thiophen-2-ylacetamide?
The IUPAC name of N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxo-2-thiophen-2-ylacetamide (CID 142008235) is N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxo-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxo-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxo-2-thiophen-2-ylacetamide is Cc1c(-c2ccc(NC(=O)C(=O)c3cccs3)cc2)nc(Nc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxo-2-thiophen-2-ylacetamide?
The InChIKey is VPZJCEASAYHWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O3S/c1-13-19(27-23(28-21(13)30)26-17-10-6-15(24)7-11-17)14-4-8-16(9-5-14)25-22(31)20(29)18-3-2-12-32-18/h2-12H,1H3,(H,25,31)(H2,26,27,28,30).
What are the key properties of N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxo-2-thiophen-2-ylacetamide?
N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxo-2-thiophen-2-ylacetamide has a molecular weight of 464.93 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxo-2-thiophen-2-ylacetamide is sourced from PubChem (CID 142008235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).