2-(4,6-diphenylpyrimidin-2-yl)sulfanylcyclohexan-1-one

C22H20N2OS — CID 171980879

IUPAC2-(4,6-diphenylpyrimidin-2-yl)sulfanylcyclohexan-1-one
SMILESO=C1CCCCC1Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C22H20N2OS/c25-20-13-7-8-14-21(20)26-22-23-18(16-9-3-1-4-10-16)15-19(24-22)17-11-5-2-6-12-17/h1-6,9-12,15,21H,7-8,13-14H2
InChIKeyYSPBYCRVWCNBPH-UHFFFAOYSA-N
MW360.48 g/mol
LogP5.41
Rot. Bonds4

About 2-(4,6-diphenylpyrimidin-2-yl)sulfanylcyclohexan-1-one

2-(4,6-diphenylpyrimidin-2-yl)sulfanylcyclohexan-1-one (PubChem CID 171980879) has the molecular formula C22H20N2OS and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-(4,6-diphenylpyrimidin-2-yl)sulfanylcyclohexan-1-one.

Molecular Properties

Compound Name2-(4,6-diphenylpyrimidin-2-yl)sulfanylcyclohexan-1-one
PubChem CID171980879
Molecular FormulaC22H20N2OS
Molecular Weight360.48 g/mol
Exact Mass360.13
IUPAC Name2-(4,6-diphenylpyrimidin-2-yl)sulfanylcyclohexan-1-one
SMILESO=C1CCCCC1Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C22H20N2OS/c25-20-13-7-8-14-21(20)26-22-23-18(16-9-3-1-4-10-16)15-19(24-22)17-11-5-2-6-12-17/h1-6,9-12,15,21H,7-8,13-14H2
InChIKeyYSPBYCRVWCNBPH-UHFFFAOYSA-N
XLogP5.41
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4,6-diphenylpyrimidin-2-yl)sulfanylcyclohexan-1-one 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

(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]cyclohexan-1-one
CID 7861362
(2R)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylcyclohexan-1-one
CID 7888534
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 7895626
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cycloheptan-1-one
CID 43055115
(2S)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 9361501
(2R)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)sulfanylcycloheptan-1-one
CID 7041271
2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 42952449
(2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylcyclopentan-1-one
CID 7888427
2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylcyclopentan-1-one
CID 60627063
(2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 39022868
(6S)-6-methyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 97183661
(2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2086096

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diphenylpyrimidin-2-yl)sulfanylcyclohexan-1-one?
The IUPAC name of 2-(4,6-diphenylpyrimidin-2-yl)sulfanylcyclohexan-1-one (CID 171980879) is 2-(4,6-diphenylpyrimidin-2-yl)sulfanylcyclohexan-1-one.
What is the SMILES notation for 2-(4,6-diphenylpyrimidin-2-yl)sulfanylcyclohexan-1-one?
The canonical SMILES for 2-(4,6-diphenylpyrimidin-2-yl)sulfanylcyclohexan-1-one is O=C1CCCCC1Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1.
What is the InChIKey of 2-(4,6-diphenylpyrimidin-2-yl)sulfanylcyclohexan-1-one?
The InChIKey is YSPBYCRVWCNBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2OS/c25-20-13-7-8-14-21(20)26-22-23-18(16-9-3-1-4-10-16)15-19(24-22)17-11-5-2-6-12-17/h1-6,9-12,15,21H,7-8,13-14H2.
What are the key properties of 2-(4,6-diphenylpyrimidin-2-yl)sulfanylcyclohexan-1-one?
2-(4,6-diphenylpyrimidin-2-yl)sulfanylcyclohexan-1-one has a molecular weight of 360.48 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diphenylpyrimidin-2-yl)sulfanylcyclohexan-1-one is sourced from PubChem (CID 171980879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).