2-(4-chloro-6-methylpyrimidin-2-yl)sulfanyl-1-phenylethanone

C13H11ClN2OS — CID 866082

IUPAC2-(4-chloro-6-methylpyrimidin-2-yl)sulfanyl-1-phenylethanone
SMILESCc1cc(Cl)nc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C13H11ClN2OS/c1-9-7-12(14)16-13(15-9)18-8-11(17)10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyFDZQMNLDPNGZRJ-UHFFFAOYSA-N
MW278.76 g/mol
LogP3.41
Rot. Bonds4

About 2-(4-chloro-6-methylpyrimidin-2-yl)sulfanyl-1-phenylethanone

2-(4-chloro-6-methylpyrimidin-2-yl)sulfanyl-1-phenylethanone (PubChem CID 866082) has the molecular formula C13H11ClN2OS and a molecular weight of 278.76 g/mol. Its IUPAC name is 2-(4-chloro-6-methylpyrimidin-2-yl)sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-(4-chloro-6-methylpyrimidin-2-yl)sulfanyl-1-phenylethanone
PubChem CID866082
Molecular FormulaC13H11ClN2OS
Molecular Weight278.76 g/mol
Exact Mass278.03
IUPAC Name2-(4-chloro-6-methylpyrimidin-2-yl)sulfanyl-1-phenylethanone
SMILESCc1cc(Cl)nc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C13H11ClN2OS/c1-9-7-12(14)16-13(15-9)18-8-11(17)10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyFDZQMNLDPNGZRJ-UHFFFAOYSA-N
XLogP3.41
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Chloro-5-{[(4,6-Dimethylpyrimidin-2-Yl)sulfanyl]acetyl}benzenesulfonamide
CID 59052998
1-(2,4-Difluoro-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 694586
2-(4-Chloro-benzylsulfanyl)-4,6-dimethyl-pyrimidine
CID 685828
4-{[(4,6-Dimethylpyrimidin-2-Yl)sulfanyl]acetyl}benzenesulfonamide
CID 56932122
2-Chloro-4-{[(4,6-Dimethylpyrimidin-2-Yl)sulfanyl]acetyl}benzenesulfonamide
CID 71768354
1-(3,4-Dimethyl-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 784992
2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-1-phenylethanone
CID 829545
2-[6-Methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-pyrimidin-4-ylsulfanyl]-acetamide
CID 652313
2-(4-Methyl-6-piperidin-1-yl-pyrimidin-2-ylsulfanyl)-1-phenyl-ethanone
CID 653296
4-chloro-N-(4,6-dimethylpyrimidin-2-yl)benzamide
CID 670257
2-(4-Methyl-6-pyrrolidin-1-yl-pyrimidin-2-ylsulfanyl)-1-phenyl-ethanone
CID 865548
3-chloro-N-(4,6-dimethylpyrimidin-2-yl)benzamide
CID 885074

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-6-methylpyrimidin-2-yl)sulfanyl-1-phenylethanone?
The IUPAC name of 2-(4-chloro-6-methylpyrimidin-2-yl)sulfanyl-1-phenylethanone (CID 866082) is 2-(4-chloro-6-methylpyrimidin-2-yl)sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-(4-chloro-6-methylpyrimidin-2-yl)sulfanyl-1-phenylethanone?
The canonical SMILES for 2-(4-chloro-6-methylpyrimidin-2-yl)sulfanyl-1-phenylethanone is Cc1cc(Cl)nc(SCC(=O)c2ccccc2)n1.
What is the InChIKey of 2-(4-chloro-6-methylpyrimidin-2-yl)sulfanyl-1-phenylethanone?
The InChIKey is FDZQMNLDPNGZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS/c1-9-7-12(14)16-13(15-9)18-8-11(17)10-5-3-2-4-6-10/h2-7H,8H2,1H3.
What are the key properties of 2-(4-chloro-6-methylpyrimidin-2-yl)sulfanyl-1-phenylethanone?
2-(4-chloro-6-methylpyrimidin-2-yl)sulfanyl-1-phenylethanone has a molecular weight of 278.76 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-6-methylpyrimidin-2-yl)sulfanyl-1-phenylethanone is sourced from PubChem (CID 866082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).