N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C19H13ClN4O2S — CID 135486372

IUPACN-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESN#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C19H13ClN4O2S/c20-13-6-8-14(9-7-13)22-16(25)11-27-19-23-17(12-4-2-1-3-5-12)15(10-21)18(26)24-19/h1-9H,11H2,(H,22,25)(H,23,24,26)
InChIKeyPLQKZXQQLALJNC-UHFFFAOYSA-N
MW396.86 g/mol
LogP3.69
Rot. Bonds5

About N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135486372) has the molecular formula C19H13ClN4O2S and a molecular weight of 396.86 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135486372
Molecular FormulaC19H13ClN4O2S
Molecular Weight396.86 g/mol
Exact Mass396.04
IUPAC NameN-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESN#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C19H13ClN4O2S/c20-13-6-8-14(9-7-13)22-16(25)11-27-19-23-17(12-4-2-1-3-5-12)15(10-21)18(26)24-19/h1-9H,11H2,(H,22,25)(H,23,24,26)
InChIKeyPLQKZXQQLALJNC-UHFFFAOYSA-N
XLogP3.69
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

2-[(5-benzyl-4-hydroxy-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-(4-chlorophenyl)propanamide
CID 2945339
2-[(5-cyano-6-oxo-4-phenyl-1,6-dihydro-2-pyrimidinyl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135401397
2-[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 135433174
2-[(3,4-Difluorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871151
2-[(4-Chlorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-pyrimidin-4(3H)-one
CID 135871298
2-[(4-Methylphenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-pyrimidin-4(3H)-one
CID 135871300
2-[(4-Chlorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871316
2-[(5-cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135411087
N-(4-chlorophenyl)-2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetamide
CID 135442547
N-(4-chlorophenyl)-2-[(5-cyclohexyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 650317
3-amino-4-N-(4-chlorophenyl)-2-N-(2-cyanophenyl)-5-phenylimino-2H-thiophene-2,4-dicarboxamide
CID 4525311
2-(Benzylsulfanyl)-1-(4-chlorophenyl)-6-oxo-1,6-dihydro-4-pyrimidinolate
CID 23704118

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135486372) is N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is PLQKZXQQLALJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O2S/c20-13-6-8-14(9-7-13)22-16(25)11-27-19-23-17(12-4-2-1-3-5-12)15(10-21)18(26)24-19/h1-9H,11H2,(H,22,25)(H,23,24,26).
What are the key properties of N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 396.86 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135486372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).