1-(4-chlorophenyl)-2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanylethanone

C19H14Cl2N2OS — CID 95921658

IUPAC1-(4-chlorophenyl)-2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanylethanone
SMILESCc1cc(SCC(=O)c2ccc(Cl)cc2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H14Cl2N2OS/c1-12-9-18(23-19(22-12)14-3-2-4-16(21)10-14)25-11-17(24)13-5-7-15(20)8-6-13/h2-10H,11H2,1H3
InChIKeyDXOOZAHMQIXESD-UHFFFAOYSA-N
MW389.31 g/mol
LogP5.73
Rot. Bonds5

About 1-(4-chlorophenyl)-2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanylethanone

1-(4-chlorophenyl)-2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanylethanone (PubChem CID 95921658) has the molecular formula C19H14Cl2N2OS and a molecular weight of 389.31 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanylethanone
PubChem CID95921658
Molecular FormulaC19H14Cl2N2OS
Molecular Weight389.31 g/mol
Exact Mass388.02
IUPAC Name1-(4-chlorophenyl)-2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanylethanone
SMILESCc1cc(SCC(=O)c2ccc(Cl)cc2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H14Cl2N2OS/c1-12-9-18(23-19(22-12)14-3-2-4-16(21)10-14)25-11-17(24)13-5-7-15(20)8-6-13/h2-10H,11H2,1H3
InChIKeyDXOOZAHMQIXESD-UHFFFAOYSA-N
XLogP5.73
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.31
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 95921669
2-(3-chlorophenyl)-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine
CID 95922304
N-(5-chloro-2-methoxyphenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365108
N-(2,5-difluorophenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365090
1-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylethanone
CID 46302921
2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetic acid
CID 22299989
2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetamide
CID 864753
2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanylacetic acid
CID 94077060
2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 51365063
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135887538
(4-chlorophenyl)-[4-(3-chlorophenyl)-2-methylquinolin-6-yl]methanone
CID 22136492
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-naphthalen-1-yl-4-phenylpyridine-3-carbonitrile
CID 3292425

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanylethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanylethanone (CID 95921658) is 1-(4-chlorophenyl)-2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanylethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanylethanone is Cc1cc(SCC(=O)c2ccc(Cl)cc2)nc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanylethanone?
The InChIKey is DXOOZAHMQIXESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2OS/c1-12-9-18(23-19(22-12)14-3-2-4-16(21)10-14)25-11-17(24)13-5-7-15(20)8-6-13/h2-10H,11H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanylethanone?
1-(4-chlorophenyl)-2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanylethanone has a molecular weight of 389.31 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]sulfanylethanone is sourced from PubChem (CID 95921658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).