4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile

C19H14ClN3OS — CID 145023561

IUPAC4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C19H14ClN3OS/c1-12-2-4-13(5-3-12)11-25-19-22-17(16(10-21)18(24)23-19)14-6-8-15(20)9-7-14/h2-9H,11H2,1H3,(H,22,23,24)
InChIKeySPQGHVNPDLVHCL-UHFFFAOYSA-N
MW367.86 g/mol
LogP4.56
Rot. Bonds4

About 4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile

4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 145023561) has the molecular formula C19H14ClN3OS and a molecular weight of 367.86 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID145023561
Molecular FormulaC19H14ClN3OS
Molecular Weight367.86 g/mol
Exact Mass367.05
IUPAC Name4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C19H14ClN3OS/c1-12-2-4-13(5-3-12)11-25-19-22-17(16(10-21)18(24)23-19)14-6-8-15(20)9-7-14/h2-9H,11H2,1H3,(H,22,23,24)
InChIKeySPQGHVNPDLVHCL-UHFFFAOYSA-N
XLogP4.56
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402764
2-[(2-Chlorobenzyl)sulfanyl]-4-hydroxy-6-phenyl-5-pyrimidinecarbonitrile
CID 135416151
4-(4-Chlorophenyl)-6-hydroxy-2-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 135433313
4-[(4-chlorophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402756
2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
CID 135402787
8-(4-chlorophenyl)-6-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 749988
4-[(2-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402763
2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
CID 135424676
4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 135425212
4(3H)-Pyrimidinone, 6-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-fluorophenylmethyl)thio]-
CID 135425225
2-[(4-chlorophenyl)methylsulfanyl]-4-oxo-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
CID 135431552
2-[(4-chlorobenzyl)thio]-6-propyl-4(3H)-pyrimidinone
CID 135431851

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 145023561) is 4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile is Cc1ccc(CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is SPQGHVNPDLVHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3OS/c1-12-2-4-13(5-3-12)11-25-19-22-17(16(10-21)18(24)23-19)14-6-8-15(20)9-7-14/h2-9H,11H2,1H3,(H,22,23,24).
What are the key properties of 4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 367.86 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 145023561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).