1-(4-fluorophenyl)-6-oxo-2-pyridin-4-yl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile

C17H11FN4OS — CID 89279138

IUPAC1-(4-fluorophenyl)-6-oxo-2-pyridin-4-yl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(CS)nc(-c2ccncc2)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C17H11FN4OS/c18-12-1-3-13(4-2-12)22-16(11-5-7-20-8-6-11)21-15(10-24)14(9-19)17(22)23/h1-8,24H,10H2
InChIKeyUTJDWHAWBYJSIC-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.74
Rot. Bonds3

About 1-(4-fluorophenyl)-6-oxo-2-pyridin-4-yl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile

1-(4-fluorophenyl)-6-oxo-2-pyridin-4-yl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile (PubChem CID 89279138) has the molecular formula C17H11FN4OS and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-oxo-2-pyridin-4-yl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-oxo-2-pyridin-4-yl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile
PubChem CID89279138
Molecular FormulaC17H11FN4OS
Molecular Weight338.37 g/mol
Exact Mass338.06
IUPAC Name1-(4-fluorophenyl)-6-oxo-2-pyridin-4-yl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(CS)nc(-c2ccncc2)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C17H11FN4OS/c18-12-1-3-13(4-2-12)22-16(11-5-7-20-8-6-11)21-15(10-24)14(9-19)17(22)23/h1-8,24H,10H2
InChIKeyUTJDWHAWBYJSIC-UHFFFAOYSA-N
XLogP2.74
TPSA71.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 89279204
1-(4-methylphenyl)-6-oxo-2-pyridin-4-yl-4-sulfanylpyrimidine-5-carbonitrile
CID 71104398
2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 10126966
5-(2-chloroethyl)-1-(4-fluorophenyl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-one
CID 162720118
1-(4-tert-butylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 69219892
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46582929
1-(4-butylphenyl)-6-oxo-4-sulfanyl-2-(4-sulfanylphenyl)pyrimidine-5-carbonitrile
CID 136600314
2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile
CID 69220498
1-(3,4-dimethylphenyl)-6-oxo-2-phenyl-4-sulfanylpyrimidine-5-carbonitrile
CID 71104456
2-amino-4-(4-fluorophenyl)-6-pyridin-4-ylpyridine-3-carbonitrile
CID 4636653
4-[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 40757100
5-(4-fluorophenyl)-2-methyl-4-pyridin-4-yl-1,2,4-triazol-3-one
CID 95849232

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-oxo-2-pyridin-4-yl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-6-oxo-2-pyridin-4-yl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile (CID 89279138) is 1-(4-fluorophenyl)-6-oxo-2-pyridin-4-yl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-6-oxo-2-pyridin-4-yl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-6-oxo-2-pyridin-4-yl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile is N#Cc1c(CS)nc(-c2ccncc2)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 1-(4-fluorophenyl)-6-oxo-2-pyridin-4-yl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile?
The InChIKey is UTJDWHAWBYJSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4OS/c18-12-1-3-13(4-2-12)22-16(11-5-7-20-8-6-11)21-15(10-24)14(9-19)17(22)23/h1-8,24H,10H2.
What are the key properties of 1-(4-fluorophenyl)-6-oxo-2-pyridin-4-yl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile?
1-(4-fluorophenyl)-6-oxo-2-pyridin-4-yl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile has a molecular weight of 338.37 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-oxo-2-pyridin-4-yl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 89279138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).