2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethanone

C14H14N2OS — CID 716892

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethanone
SMILESCc1cc(C)nc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C14H14N2OS/c1-10-8-11(2)16-14(15-10)18-9-13(17)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyIYYQEBHMBSFZGG-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.07
Rot. Bonds4

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethanone

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethanone (PubChem CID 716892) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethanone
PubChem CID716892
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethanone
SMILESCc1cc(C)nc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C14H14N2OS/c1-10-8-11(2)16-14(15-10)18-9-13(17)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyIYYQEBHMBSFZGG-UHFFFAOYSA-N
XLogP3.07
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-Difluoro-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 694586
1-[4-[(6-Methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone
CID 789775
4-{[(4,6-Dimethylpyrimidin-2-Yl)sulfanyl]acetyl}benzenesulfonamide
CID 56932122
1-(3,4-Dimethyl-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 784992
2-[(4-Fluorobenzyl)sulfanyl]-4,6-dimethylpyrimidine
CID 823852
4-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylbutan-1-one
CID 2457762
2-[(4,6-Dimethylpyrimidin-2-yl)amino]-1,3-benzothiazin-4-one
CID 701680
2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-1-phenylethanone
CID 829545
Acetic acid, ((4-methyl-6-phenyl-2-pyrimidinyl)thio)-
CID 612222
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
2-((4-Methyl-6-morpholinopyrimidin-2-yl)thio)-1-phenylethanone
CID 740781

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethanone?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethanone (CID 716892) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethanone?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethanone is Cc1cc(C)nc(SCC(=O)c2ccccc2)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethanone?
The InChIKey is IYYQEBHMBSFZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-10-8-11(2)16-14(15-10)18-9-13(17)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethanone?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethanone has a molecular weight of 258.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethanone is sourced from PubChem (CID 716892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).