1-[4-methyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanone

C15H16N2OS — CID 66099087

IUPAC1-[4-methyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(CSc2ccccc2C)nc1C
InChIInChI=1S/C15H16N2OS/c1-10-6-4-5-7-14(10)19-9-15-16-8-13(12(3)18)11(2)17-15/h4-8H,9H2,1-3H3
InChIKeySJCOBYYXWHIDBW-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.59
Rot. Bonds4

About 1-[4-methyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanone

1-[4-methyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanone (PubChem CID 66099087) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-[4-methyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanone
PubChem CID66099087
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name1-[4-methyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(CSc2ccccc2C)nc1C
InChIInChI=1S/C15H16N2OS/c1-10-6-4-5-7-14(10)19-9-15-16-8-13(12(3)18)11(2)17-15/h4-8H,9H2,1-3H3
InChIKeySJCOBYYXWHIDBW-UHFFFAOYSA-N
XLogP3.59
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-methyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanone (CID 66099087) is 1-[4-methyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-methyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(CSc2ccccc2C)nc1C.
What is the InChIKey of 1-[4-methyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanone?
The InChIKey is SJCOBYYXWHIDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-10-6-4-5-7-14(10)19-9-15-16-8-13(12(3)18)11(2)17-15/h4-8H,9H2,1-3H3.
What are the key properties of 1-[4-methyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanone?
1-[4-methyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanone has a molecular weight of 272.37 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 66099087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).