4-(4-chlorophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile

C19H14ClN3OS — CID 135887073

IUPAC4-(4-chlorophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc(SCCc2ccccc2)[nH]c1=O
InChIInChI=1S/C19H14ClN3OS/c20-15-8-6-14(7-9-15)17-16(12-21)18(24)23-19(22-17)25-11-10-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,22,23,24)
InChIKeyAROPQFAAOZECLL-UHFFFAOYSA-N
MW367.86 g/mol
LogP4.30
Rot. Bonds5

About 4-(4-chlorophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile

4-(4-chlorophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 135887073) has the molecular formula C19H14ClN3OS and a molecular weight of 367.86 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile
PubChem CID135887073
Molecular FormulaC19H14ClN3OS
Molecular Weight367.86 g/mol
Exact Mass367.05
IUPAC Name4-(4-chlorophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc(SCCc2ccccc2)[nH]c1=O
InChIInChI=1S/C19H14ClN3OS/c20-15-8-6-14(7-9-15)17-16(12-21)18(24)23-19(22-17)25-11-10-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,22,23,24)
InChIKeyAROPQFAAOZECLL-UHFFFAOYSA-N
XLogP4.30
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(4-chlorophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile (CID 135887073) is 4-(4-chlorophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc(Cl)cc2)nc(SCCc2ccccc2)[nH]c1=O.
What is the InChIKey of 4-(4-chlorophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is AROPQFAAOZECLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3OS/c20-15-8-6-14(7-9-15)17-16(12-21)18(24)23-19(22-17)25-11-10-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,22,23,24).
What are the key properties of 4-(4-chlorophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
4-(4-chlorophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 367.86 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-oxo-2-(2-phenylethylsulfanyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135887073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).