1-[4-benzylsulfanyl-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone

C20H17ClN2OS — CID 2745793

IUPAC1-[4-benzylsulfanyl-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1
InChIInChI=1S/C20H17ClN2OS/c1-13-18(14(2)24)20(25-12-15-6-4-3-5-7-15)23-19(22-13)16-8-10-17(21)11-9-16/h3-11H,12H2,1-2H3
InChIKeyAMIRKYYODDGKCC-UHFFFAOYSA-N
MW368.89 g/mol
LogP5.60
Rot. Bonds5

About 1-[4-benzylsulfanyl-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone

1-[4-benzylsulfanyl-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone (PubChem CID 2745793) has the molecular formula C20H17ClN2OS and a molecular weight of 368.89 g/mol. Its IUPAC name is 1-[4-benzylsulfanyl-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-benzylsulfanyl-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone
PubChem CID2745793
Molecular FormulaC20H17ClN2OS
Molecular Weight368.89 g/mol
Exact Mass368.08
IUPAC Name1-[4-benzylsulfanyl-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1
InChIInChI=1S/C20H17ClN2OS/c1-13-18(14(2)24)20(25-12-15-6-4-3-5-7-15)23-19(22-13)16-8-10-17(21)11-9-16/h3-11H,12H2,1-2H3
InChIKeyAMIRKYYODDGKCC-UHFFFAOYSA-N
XLogP5.60
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.89
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[5-acetyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]-N,N-dimethylimidoformamide
CID 3241779
1-{2-[(4-Chlorobenzyl)sulfanyl]-4-methyl-5-pyrimidinyl}-1-ethanone
CID 3760263
N-(2-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-ylthio)propanamide
CID 16015102
1-[4-Amino-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone
CID 884225
1-[4-Amino-6-(benzylthio)-2-phenyl-5-pyrimidinyl]ethanone
CID 42560846
1-(4-Chlorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone
CID 5102439
4-Amino-6-(4-chlorophenyl)-2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 162652457
1-[4-Methyl-6-prop-2-ynylsulfanyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone
CID 2745798
4-Amino-6-(4-chlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 162647315
4-Amino-2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 162655870
1-[4-Benzylsulfanyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone
CID 2745797
1-[2-(4-Chlorophenyl)-7-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 2819566

Frequently Asked Questions

What is the IUPAC name of 1-[4-benzylsulfanyl-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-benzylsulfanyl-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone (CID 2745793) is 1-[4-benzylsulfanyl-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-benzylsulfanyl-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-benzylsulfanyl-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone is CC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1.
What is the InChIKey of 1-[4-benzylsulfanyl-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone?
The InChIKey is AMIRKYYODDGKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2OS/c1-13-18(14(2)24)20(25-12-15-6-4-3-5-7-15)23-19(22-13)16-8-10-17(21)11-9-16/h3-11H,12H2,1-2H3.
What are the key properties of 1-[4-benzylsulfanyl-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone?
1-[4-benzylsulfanyl-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone has a molecular weight of 368.89 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzylsulfanyl-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 2745793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).