2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N,N-diphenylacetamide

C25H18N4O2S — CID 135408129

IUPAC2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N,N-diphenylacetamide
SMILESN#Cc1c(-c2ccccc2)nc(SCC(=O)N(c2ccccc2)c2ccccc2)[nH]c1=O
InChIInChI=1S/C25H18N4O2S/c26-16-21-23(18-10-4-1-5-11-18)27-25(28-24(21)31)32-17-22(30)29(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,17H2,(H,27,28,31)
InChIKeyWQNABKDPRYUDMH-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.77
Rot. Bonds6

About 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N,N-diphenylacetamide

2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N,N-diphenylacetamide (PubChem CID 135408129) has the molecular formula C25H18N4O2S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N,N-diphenylacetamide
PubChem CID135408129
Molecular FormulaC25H18N4O2S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N,N-diphenylacetamide
SMILESN#Cc1c(-c2ccccc2)nc(SCC(=O)N(c2ccccc2)c2ccccc2)[nH]c1=O
InChIInChI=1S/C25H18N4O2S/c26-16-21-23(18-10-4-1-5-11-18)27-25(28-24(21)31)32-17-22(30)29(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,17H2,(H,27,28,31)
InChIKeyWQNABKDPRYUDMH-UHFFFAOYSA-N
XLogP4.77
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide
CID 71600975
2-[(5-benzyl-4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135419136
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]thio}-N-(2-cyanophenyl)butanamide
CID 3243454
2-[(5-cyano-6-oxo-4-phenyl-1,6-dihydro-2-pyrimidinyl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135401397
2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 1379557
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 1521459
N-(4-methylphenyl)-2-[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)thio]acetamide
CID 135408881
2-[(5-cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135411087
2-(diphenylamino)-6-phenyl-5,6-dihydro-4H-1,3-thiazin-4-one
CID 2945034
2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2946221
N-(3,4-difluorophenyl)-2-[(4-oxo-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 135401758
2-[(5-benzyl-4-hydroxy-6-methylpyrimidin-2-yl)thio]-N-(3-methylphenyl)acetamide
CID 135416460

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N,N-diphenylacetamide?
The IUPAC name of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N,N-diphenylacetamide (CID 135408129) is 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N,N-diphenylacetamide.
What is the SMILES notation for 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N,N-diphenylacetamide?
The canonical SMILES for 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N,N-diphenylacetamide is N#Cc1c(-c2ccccc2)nc(SCC(=O)N(c2ccccc2)c2ccccc2)[nH]c1=O.
What is the InChIKey of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N,N-diphenylacetamide?
The InChIKey is WQNABKDPRYUDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O2S/c26-16-21-23(18-10-4-1-5-11-18)27-25(28-24(21)31)32-17-22(30)29(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,17H2,(H,27,28,31).
What are the key properties of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N,N-diphenylacetamide?
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N,N-diphenylacetamide has a molecular weight of 438.51 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N,N-diphenylacetamide is sourced from PubChem (CID 135408129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).