2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1,2-diphenylethanone

C25H20N2OS — CID 5177649

IUPAC2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1,2-diphenylethanone
SMILESCc1cc(-c2ccccc2)nc(SC(C(=O)c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C25H20N2OS/c1-18-17-22(19-11-5-2-6-12-19)27-25(26-18)29-24(21-15-9-4-10-16-21)23(28)20-13-7-3-8-14-20/h2-17,24H,1H3
InChIKeyDCMRXVDONVTMIC-UHFFFAOYSA-N
MW396.52 g/mol
LogP6.17
Rot. Bonds6

About 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1,2-diphenylethanone

2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1,2-diphenylethanone (PubChem CID 5177649) has the molecular formula C25H20N2OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1,2-diphenylethanone.

Molecular Properties

Compound Name2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1,2-diphenylethanone
PubChem CID5177649
Molecular FormulaC25H20N2OS
Molecular Weight396.52 g/mol
Exact Mass396.13
IUPAC Name2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1,2-diphenylethanone
SMILESCc1cc(-c2ccccc2)nc(SC(C(=O)c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C25H20N2OS/c1-18-17-22(19-11-5-2-6-12-19)27-25(26-18)29-24(21-15-9-4-10-16-21)23(28)20-13-7-3-8-14-20/h2-17,24H,1H3
InChIKeyDCMRXVDONVTMIC-UHFFFAOYSA-N
XLogP6.17
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
CID 3059947
2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-2-phenylacetic acid
CID 3070920
(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,2-diphenylethanone
CID 40647144
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
CID 735994
N'-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]benzohydrazide
CID 8731420
4-methyl-2-[(1S)-2-oxo-1,2-diphenylethyl]sulfanyl-1H-pyrimidin-6-one
CID 135585315
(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(2R)-2-phenylpropyl]propanamide
CID 8731155
(2R)-2-[2-[(S)-carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid
CID 42427660
2-[2-[carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid
CID 5066196
(2R)-2-[2-[(R)-carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid
CID 42427658
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
CID 8731031
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2192132

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1,2-diphenylethanone?
The IUPAC name of 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1,2-diphenylethanone (CID 5177649) is 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1,2-diphenylethanone.
What is the SMILES notation for 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1,2-diphenylethanone?
The canonical SMILES for 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1,2-diphenylethanone is Cc1cc(-c2ccccc2)nc(SC(C(=O)c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1,2-diphenylethanone?
The InChIKey is DCMRXVDONVTMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2OS/c1-18-17-22(19-11-5-2-6-12-19)27-25(26-18)29-24(21-15-9-4-10-16-21)23(28)20-13-7-3-8-14-20/h2-17,24H,1H3.
What are the key properties of 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1,2-diphenylethanone?
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1,2-diphenylethanone has a molecular weight of 396.52 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1,2-diphenylethanone is sourced from PubChem (CID 5177649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).