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

C26H21N3O2S — CID 155537585

IUPAC2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone
SMILESCC(=O)c1cccc(Nc2ccnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2)c1
InChIInChI=1S/C26H21N3O2S/c1-18(30)22-8-5-9-23(16-22)28-25-14-15-27-26(29-25)32-17-24(31)21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,27,28,29)
InChIKeySNPFPOUPMSCYIA-UHFFFAOYSA-N
MW439.54 g/mol
LogP6.06
Rot. Bonds8

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

2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone (PubChem CID 155537585) has the molecular formula C26H21N3O2S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone
PubChem CID155537585
Molecular FormulaC26H21N3O2S
Molecular Weight439.54 g/mol
Exact Mass439.14
IUPAC Name2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone
SMILESCC(=O)c1cccc(Nc2ccnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2)c1
InChIInChI=1S/C26H21N3O2S/c1-18(30)22-8-5-9-23(16-22)28-25-14-15-27-26(29-25)32-17-24(31)21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,27,28,29)
InChIKeySNPFPOUPMSCYIA-UHFFFAOYSA-N
XLogP6.06
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Urea isostere 11
CID 5329817
Urea deriv. 21
CID 5329827
1-(2-Aminophenyl)-3-[({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)amino]propan-1-one
CID 11713130
3-({4-[(2-Methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138018
7,8-dimethyl-2-(pyrimidin-2-ylsulfanylmethyl)-3~{H}-quinazolin-4-one
CID 137332078
4-(tert-butyl)-N-[2-(methylsulfanyl)-4-pyrimidinyl]benzenecarboxamide
CID 4267305
N-(2-aminophenyl)-4-((2-(methylthio)-6-(pyridin-3-yl)pyrimidin-4-ylamino)methyl)benzamide
CID 11640784
1-(4-Fluorophenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone
CID 155520650
3-({2-[(3-Carbamoylphenyl)amino]pyrimidin-4-yl}amino)-4-methylbenzamide
CID 25138025
3-({2-[(3-carbamoylphenyl)amino]pyrimidin-4-yl}amino)-N,N,4-trimethylbenzamide
CID 25138026
3-[(4-{[5-(Aminomethyl)-2-methylphenyl]amino}pyrimidin-2-yl)amino]benzamide
CID 25138028
N-phenyl-4-[(2-pyrimidinylthio)methyl]benzamide
CID 851612

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone (CID 155537585) is 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone is CC(=O)c1cccc(Nc2ccnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2)c1.
What is the InChIKey of 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone?
The InChIKey is SNPFPOUPMSCYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2S/c1-18(30)22-8-5-9-23(16-22)28-25-14-15-27-26(29-25)32-17-24(31)21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,27,28,29).
What are the key properties of 2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone?
2-[4-(3-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone has a molecular weight of 439.54 g/mol, XLogP of 6.06, 8 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-phenylphenyl)ethanone is sourced from PubChem (CID 155537585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).