1-benzyl-2-benzylsulfanyl-4-(4-chlorophenyl)-6-oxopyrimidine-5-carbonitrile

C25H18ClN3OS — CID 15920801

IUPAC1-benzyl-2-benzylsulfanyl-4-(4-chlorophenyl)-6-oxopyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccccc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H18ClN3OS/c26-21-13-11-20(12-14-21)23-22(15-27)24(30)29(16-18-7-3-1-4-8-18)25(28-23)31-17-19-9-5-2-6-10-19/h1-14H,16-17H2
InChIKeyZNDJJRXYSLPQCX-UHFFFAOYSA-N
MW443.96 g/mol
LogP5.78
Rot. Bonds6

About 1-benzyl-2-benzylsulfanyl-4-(4-chlorophenyl)-6-oxopyrimidine-5-carbonitrile

1-benzyl-2-benzylsulfanyl-4-(4-chlorophenyl)-6-oxopyrimidine-5-carbonitrile (PubChem CID 15920801) has the molecular formula C25H18ClN3OS and a molecular weight of 443.96 g/mol. Its IUPAC name is 1-benzyl-2-benzylsulfanyl-4-(4-chlorophenyl)-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-benzyl-2-benzylsulfanyl-4-(4-chlorophenyl)-6-oxopyrimidine-5-carbonitrile
PubChem CID15920801
Molecular FormulaC25H18ClN3OS
Molecular Weight443.96 g/mol
Exact Mass443.09
IUPAC Name1-benzyl-2-benzylsulfanyl-4-(4-chlorophenyl)-6-oxopyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccccc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H18ClN3OS/c26-21-13-11-20(12-14-21)23-22(15-27)24(30)29(16-18-7-3-1-4-8-18)25(28-23)31-17-19-9-5-2-6-10-19/h1-14H,16-17H2
InChIKeyZNDJJRXYSLPQCX-UHFFFAOYSA-N
XLogP5.78
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.96
LogP ≤ 55.78
H-Bond Donors ≤ 50
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-[(2-Chlorobenzyl)sulfanyl]-4-hydroxy-6-phenyl-5-pyrimidinecarbonitrile
CID 135416151
8-(4-chlorophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 749988
2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-6-phenyl-1H-pyrimidine-5-carbonitrile
CID 135816288
4-(4-Chlorophenyl)-1-methyl-2-(methylthio)-6-oxo-5-pyrimidinecarbonitrile
CID 405209
2-[(4-chlorophenyl)methylsulfanyl]-4-oxo-6-phenyl-1H-pyrimidine-5-carbonitrile
CID 135816287
7-(2,4-Dichlorophenyl)-5-oxo-2,3-dihydrothiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 3244706
4-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135907766
1-(4-Chlorobenzyl)-4-(methylsulfanyl)-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarbonitrile
CID 1476671
1-Benzyl-6-(4-chlorophenyl)-4-(methylsulfanyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile
CID 1476696
2-((4-chlorobenzyl)thio)-3-ethyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CID 1874679
7-({[(4-Chlorophenyl)methyl]sulfanyl}methyl)-3-phenyl-5H-[1,3]thiazolo[3,2-A]pyrimidin-5-one
CID 20873953
2-Benzylsulfanyl-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile
CID 71718334

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-benzylsulfanyl-4-(4-chlorophenyl)-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 1-benzyl-2-benzylsulfanyl-4-(4-chlorophenyl)-6-oxopyrimidine-5-carbonitrile (CID 15920801) is 1-benzyl-2-benzylsulfanyl-4-(4-chlorophenyl)-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-benzyl-2-benzylsulfanyl-4-(4-chlorophenyl)-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-benzyl-2-benzylsulfanyl-4-(4-chlorophenyl)-6-oxopyrimidine-5-carbonitrile is N#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccccc2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-2-benzylsulfanyl-4-(4-chlorophenyl)-6-oxopyrimidine-5-carbonitrile?
The InChIKey is ZNDJJRXYSLPQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3OS/c26-21-13-11-20(12-14-21)23-22(15-27)24(30)29(16-18-7-3-1-4-8-18)25(28-23)31-17-19-9-5-2-6-10-19/h1-14H,16-17H2.
What are the key properties of 1-benzyl-2-benzylsulfanyl-4-(4-chlorophenyl)-6-oxopyrimidine-5-carbonitrile?
1-benzyl-2-benzylsulfanyl-4-(4-chlorophenyl)-6-oxopyrimidine-5-carbonitrile has a molecular weight of 443.96 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-benzylsulfanyl-4-(4-chlorophenyl)-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 15920801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).