4-cyclohexyl-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile

C20H23N3OS — CID 135473051

IUPAC4-cyclohexyl-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(C)c(CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C20H23N3OS/c1-13-8-9-14(2)16(10-13)12-25-20-22-18(15-6-4-3-5-7-15)17(11-21)19(24)23-20/h8-10,15H,3-7,12H2,1-2H3,(H,22,23,24)
InChIKeyLSHOSZQLVLPEGG-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.60
Rot. Bonds4

About 4-cyclohexyl-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile

4-cyclohexyl-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135473051) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-cyclohexyl-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-cyclohexyl-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135473051
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name4-cyclohexyl-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(C)c(CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C20H23N3OS/c1-13-8-9-14(2)16(10-13)12-25-20-22-18(15-6-4-3-5-7-15)17(11-21)19(24)23-20/h8-10,15H,3-7,12H2,1-2H3,(H,22,23,24)
InChIKeyLSHOSZQLVLPEGG-UHFFFAOYSA-N
XLogP4.60
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-cyclohexyl-2-[(2,5-dimethylphenyl)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

2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135434170
N-(4-butyl-2-methylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135419065
2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole
CID 899259
1-(3,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135445075
6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637831
2-[(2,3-difluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135907772
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7171575
2-[[5-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]methylsulfanyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 137154428
6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135752824
4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 145023561
2-[(2,5-dimethylphenyl)methylsulfanyl]-3H-imidazo[4,5-c]pyridine
CID 20890494
4-amino-6-cyclopropyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-5-carbonitrile
CID 100776233

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-cyclohexyl-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135473051) is 4-cyclohexyl-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-cyclohexyl-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-cyclohexyl-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile is Cc1ccc(C)c(CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)c1.
What is the InChIKey of 4-cyclohexyl-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is LSHOSZQLVLPEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-13-8-9-14(2)16(10-13)12-25-20-22-18(15-6-4-3-5-7-15)17(11-21)19(24)23-20/h8-10,15H,3-7,12H2,1-2H3,(H,22,23,24).
What are the key properties of 4-cyclohexyl-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
4-cyclohexyl-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 353.49 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135473051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).