2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone

C20H16ClN3O2S — CID 155549914

IUPAC2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone
SMILESCC(=O)c1cccc(Nc2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C20H16ClN3O2S/c1-13(25)15-3-2-4-17(11-15)23-19-9-10-22-20(24-19)27-12-18(26)14-5-7-16(21)8-6-14/h2-11H,12H2,1H3,(H,22,23,24)
InChIKeyOVPIWMWOQCUHCR-UHFFFAOYSA-N
MW397.89 g/mol
LogP5.05
Rot. Bonds7

About 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone

2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone (PubChem CID 155549914) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone
PubChem CID155549914
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC Name2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone
SMILESCC(=O)c1cccc(Nc2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C20H16ClN3O2S/c1-13(25)15-3-2-4-17(11-15)23-19-9-10-22-20(24-19)27-12-18(26)14-5-7-16(21)8-6-14/h2-11H,12H2,1H3,(H,22,23,24)
InChIKeyOVPIWMWOQCUHCR-UHFFFAOYSA-N
XLogP5.05
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.89
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide
CID 2819595
3-({4-[(5-Chloro-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138022
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 10411777
1-Benzyl-2-[8-(4-chloro-phenyl)-8-oxo-octylsulfanyl]-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470498
N-[5-[(3-amino-1-phenylpropyl)carbamoyl]-2-chlorophenyl]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 68109014
N-phenyl-4-[(2-pyrimidinylthio)methyl]benzamide
CID 851612
3-[(4-chlorobenzoyl)amino]-N-(4-methyl-2-pyridinyl)benzamide
CID 1228415
4-((pyrimidin-2-ylthio)methyl)-N-(o-tolyl)benzamide
CID 1252850
2-[4-(4-Acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone
CID 155530858
2-[4-(3-Acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone
CID 155537585
2-[4-(4-Acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-bromophenyl)ethanone
CID 155559179
4-[[2-[2-(4-Chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid
CID 155560929

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone (CID 155549914) is 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone is CC(=O)c1cccc(Nc2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone?
The InChIKey is OVPIWMWOQCUHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c1-13(25)15-3-2-4-17(11-15)23-19-9-10-22-20(24-19)27-12-18(26)14-5-7-16(21)8-6-14/h2-11H,12H2,1H3,(H,22,23,24).
What are the key properties of 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone?
2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone has a molecular weight of 397.89 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 155549914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).