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

C19H14N4O2S — CID 135470589

IUPAC2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
SMILESN#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccccc2)[nH]c1=O
InChIInChI=1S/C19H14N4O2S/c20-11-15-17(13-7-3-1-4-8-13)22-19(23-18(15)25)26-12-16(24)21-14-9-5-2-6-10-14/h1-10H,12H2,(H,21,24)(H,22,23,25)
InChIKeyVNGPFKQOTPZXFR-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.04
Rot. Bonds5

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

2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide (PubChem CID 135470589) has the molecular formula C19H14N4O2S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
PubChem CID135470589
Molecular FormulaC19H14N4O2S
Molecular Weight362.41 g/mol
Exact Mass362.08
IUPAC Name2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
SMILESN#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccccc2)[nH]c1=O
InChIInChI=1S/C19H14N4O2S/c20-11-15-17(13-7-3-1-4-8-13)22-19(23-18(15)25)26-12-16(24)21-14-9-5-2-6-10-14/h1-10H,12H2,(H,21,24)(H,22,23,25)
InChIKeyVNGPFKQOTPZXFR-UHFFFAOYSA-N
XLogP3.04
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.04
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide (CID 135470589) is 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide is N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccccc2)[nH]c1=O.
What is the InChIKey of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is VNGPFKQOTPZXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2S/c20-11-15-17(13-7-3-1-4-8-13)22-19(23-18(15)25)26-12-16(24)21-14-9-5-2-6-10-14/h1-10H,12H2,(H,21,24)(H,22,23,25).
What are the key properties of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide?
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 362.41 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 135470589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).