6-benzyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonitrile

C13H11N3OS — CID 13352866

IUPAC6-benzyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(=O)[nH]c(Cc2ccccc2)c1C#N
InChIInChI=1S/C13H11N3OS/c1-18-12-10(8-14)11(15-13(17)16-12)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16,17)
InChIKeyLKQBTSIDILWXAC-UHFFFAOYSA-N
MW257.32 g/mol
LogP1.95
Rot. Bonds3

About 6-benzyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonitrile

6-benzyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 13352866) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 6-benzyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-benzyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID13352866
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name6-benzyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(=O)[nH]c(Cc2ccccc2)c1C#N
InChIInChI=1S/C13H11N3OS/c1-18-12-10(8-14)11(15-13(17)16-12)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16,17)
InChIKeyLKQBTSIDILWXAC-UHFFFAOYSA-N
XLogP1.95
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-benzyl-4-methylsulfanyl-2-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-(4-methyl-3-phenylmethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588192
5-benzyl-2,4-diphenyl-1H-imidazole
CID 175414335
2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 834813
4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile
CID 25065450
2-[3-[(5-cyano-2-oxo-6-phenyl-1H-pyrimidin-4-yl)sulfanylmethyl]phenyl]acetic acid
CID 176980371
7-(benzylamino)-2,5-bis(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 21034644
5-methyl-4-methylidene-7-methylsulfanyl-2-(3-phenylpropyl)-3H-pyrido[4,3-d]pyrimidine-8-carbonitrile
CID 141094236
1-benzyl-3-oxo-5,6,7,8-tetrahydro-2H-2,7-naphthyridine-4-carbonitrile;hydrochloride
CID 118560619
5-methylsulfanyl-7-(phenylmethoxymethylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 21034666
5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135422583
2-[4-(diethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 139229665
CID 162321965
CID 162321965

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-benzyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonitrile (CID 13352866) is 6-benzyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-benzyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-benzyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(=O)[nH]c(Cc2ccccc2)c1C#N.
What is the InChIKey of 6-benzyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is LKQBTSIDILWXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-18-12-10(8-14)11(15-13(17)16-12)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16,17).
What are the key properties of 6-benzyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonitrile?
6-benzyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 257.32 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 13352866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).