4-[2-(3-cyanophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C19H12N4OS — CID 168587631

IUPAC4-[2-(3-cyanophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2-c2cccc(C#N)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H12N4OS/c1-25-19-22-17(16(11-21)18(24)23-19)15-8-3-2-7-14(15)13-6-4-5-12(9-13)10-20/h2-9H,1H3,(H,22,23,24)
InChIKeyPFYSTPIDYZJJSK-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.57
Rot. Bonds3

About 4-[2-(3-cyanophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[2-(3-cyanophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168587631) has the molecular formula C19H12N4OS and a molecular weight of 344.40 g/mol. Its IUPAC name is 4-[2-(3-cyanophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-(3-cyanophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168587631
Molecular FormulaC19H12N4OS
Molecular Weight344.40 g/mol
Exact Mass344.07
IUPAC Name4-[2-(3-cyanophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2-c2cccc(C#N)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H12N4OS/c1-25-19-22-17(16(11-21)18(24)23-19)15-8-3-2-7-14(15)13-6-4-5-12(9-13)10-20/h2-9H,1H3,(H,22,23,24)
InChIKeyPFYSTPIDYZJJSK-UHFFFAOYSA-N
XLogP3.57
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(3-cyanophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(2-fluorophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587651
2-[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]benzoic acid
CID 168590388
4-[2-(2-chlorophenyl)sulfanylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590100
4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135508021
4-(1-fluoronaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588585
4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588594
2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
CID 136795080
4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587836
4-(2-chloro-4-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588741
4-[3-(4-ethylphenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587787
2-methylsulfanyl-6-oxo-4-[3-(1H-pyrazol-4-yl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168588660
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-cyanophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-(3-cyanophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168587631) is 4-[2-(3-cyanophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-(3-cyanophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-(3-cyanophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccccc2-c2cccc(C#N)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[2-(3-cyanophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is PFYSTPIDYZJJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4OS/c1-25-19-22-17(16(11-21)18(24)23-19)15-8-3-2-7-14(15)13-6-4-5-12(9-13)10-20/h2-9H,1H3,(H,22,23,24).
What are the key properties of 4-[2-(3-cyanophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[2-(3-cyanophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 344.40 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-cyanophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168587631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).