4-(4-chlorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile

C15H15ClN4OS — CID 135667194

IUPAC4-(4-chlorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCN(C)CCSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C15H15ClN4OS/c1-20(2)7-8-22-15-18-13(12(9-17)14(21)19-15)10-3-5-11(16)6-4-10/h3-6H,7-8H2,1-2H3,(H,18,19,21)
InChIKeyKZLROCLJVXPZIP-UHFFFAOYSA-N
MW334.83 g/mol
LogP2.62
Rot. Bonds5

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

4-(4-chlorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135667194) has the molecular formula C15H15ClN4OS and a molecular weight of 334.83 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135667194
Molecular FormulaC15H15ClN4OS
Molecular Weight334.83 g/mol
Exact Mass334.07
IUPAC Name4-(4-chlorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCN(C)CCSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C15H15ClN4OS/c1-20(2)7-8-22-15-18-13(12(9-17)14(21)19-15)10-3-5-11(16)6-4-10/h3-6H,7-8H2,1-2H3,(H,18,19,21)
InChIKeyKZLROCLJVXPZIP-UHFFFAOYSA-N
XLogP2.62
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 52.62
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

4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667133
4-(4-chlorophenyl)-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667136
4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 145023561
2-[4-(4-chlorophenoxy)butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135552431
2-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 137258597
4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 139921187
4-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136863117
4-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587471
2-[[5-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]methylsulfanyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 137154428
2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide
CID 135552495
2-[3-(4-methylphenoxy)propylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135893095
4-(3,4-dichlorophenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile
CID 136863118

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135667194) is 4-(4-chlorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile is CN(C)CCSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is KZLROCLJVXPZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4OS/c1-20(2)7-8-22-15-18-13(12(9-17)14(21)19-15)10-3-5-11(16)6-4-10/h3-6H,7-8H2,1-2H3,(H,18,19,21).
What are the key properties of 4-(4-chlorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-chlorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 334.83 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135667194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).