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

C20H16N4O2S — CID 135773933

IUPAC2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide
SMILESCC(Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H16N4O2S/c1-13(18(25)22-15-10-6-3-7-11-15)27-20-23-17(14-8-4-2-5-9-14)16(12-21)19(26)24-20/h2-11,13H,1H3,(H,22,25)(H,23,24,26)
InChIKeySFSTVFJHDYZERZ-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.43
Rot. Bonds5

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

2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide (PubChem CID 135773933) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide
PubChem CID135773933
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide
SMILESCC(Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H16N4O2S/c1-13(18(25)22-15-10-6-3-7-11-15)27-20-23-17(14-8-4-2-5-9-14)16(12-21)19(26)24-20/h2-11,13H,1H3,(H,22,25)(H,23,24,26)
InChIKeySFSTVFJHDYZERZ-UHFFFAOYSA-N
XLogP3.43
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.43
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-phenylpropanamide?
The IUPAC name of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide (CID 135773933) is 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide?
The canonical SMILES for 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide is CC(Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide?
The InChIKey is SFSTVFJHDYZERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-13(18(25)22-15-10-6-3-7-11-15)27-20-23-17(14-8-4-2-5-9-14)16(12-21)19(26)24-20/h2-11,13H,1H3,(H,22,25)(H,23,24,26).
What are the key properties of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide?
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide has a molecular weight of 376.44 g/mol, XLogP of 3.43, 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-phenylpropanamide is sourced from PubChem (CID 135773933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).