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

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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).