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

C26H21N3O2S — CID 155568098

IUPAC2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone
SMILESCC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C26H21N3O2S/c1-18(30)19-11-13-23(14-12-19)28-25-15-16-27-26(29-25)32-17-24(31)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-16H,17H2,1H3,(H,27,28,29)
InChIKeyGHNRYYQAKHCOOC-UHFFFAOYSA-N
MW439.54 g/mol
LogP6.06
Rot. Bonds8

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

2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone (PubChem CID 155568098) has the molecular formula C26H21N3O2S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone
PubChem CID155568098
Molecular FormulaC26H21N3O2S
Molecular Weight439.54 g/mol
Exact Mass439.14
IUPAC Name2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone
SMILESCC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C26H21N3O2S/c1-18(30)19-11-13-23(14-12-19)28-25-15-16-27-26(29-25)32-17-24(31)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-16H,17H2,1H3,(H,27,28,29)
InChIKeyGHNRYYQAKHCOOC-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 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
N-(4-tert-Butyl-phenyl)-4-pyrimidin-2-yl-benzamide
CID 11473009
4-[[4-[(2,4,6-Trimethylphenyl)amino]-2-pyrimidinyl]amino]benzamide
CID 22398430
1-(4-Fluorophenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone
CID 155520650
N-phenyl-4-[(2-pyrimidinylthio)methyl]benzamide
CID 851612
N-(4-methylphenyl)-4-{[(4-methyl-2-pyrimidinyl)sulfanyl]methyl}benzamide
CID 851616
N-(2-fluorophenyl)-4-[(2-pyrimidinylthio)methyl]benzamide
CID 977424
4-((pyrimidin-2-ylthio)methyl)-N-(o-tolyl)benzamide
CID 1252850
4-(4-anilinopyrimidin-5-yl)-N,N-dimethylbenzamide
CID 3235503
Ethyl 2-oxo-2-[4-(quinazolin-4-ylamino)-phenyl]l trithiocarbonate
CID 24894898
N-(4-(3,4-dimethylphenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 44442659

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone (CID 155568098) is 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone is CC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2)cc1.
What is the InChIKey of 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone?
The InChIKey is GHNRYYQAKHCOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2S/c1-18(30)19-11-13-23(14-12-19)28-25-15-16-27-26(29-25)32-17-24(31)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-16H,17H2,1H3,(H,27,28,29).
What are the key properties of 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone?
2-[4-(4-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-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 155568098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).