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

C18H12FN3OS — CID 89278942

IUPAC1-(4-fluorophenyl)-6-oxo-2-phenyl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(CS)nc(-c2ccccc2)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C18H12FN3OS/c19-13-6-8-14(9-7-13)22-17(12-4-2-1-3-5-12)21-16(11-24)15(10-20)18(22)23/h1-9,24H,11H2
InChIKeyXKWYSTVUNDWGQP-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.34
Rot. Bonds3

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

1-(4-fluorophenyl)-6-oxo-2-phenyl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile (PubChem CID 89278942) has the molecular formula C18H12FN3OS and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-oxo-2-phenyl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-oxo-2-phenyl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile
PubChem CID89278942
Molecular FormulaC18H12FN3OS
Molecular Weight337.38 g/mol
Exact Mass337.07
IUPAC Name1-(4-fluorophenyl)-6-oxo-2-phenyl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(CS)nc(-c2ccccc2)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C18H12FN3OS/c19-13-6-8-14(9-7-13)22-17(12-4-2-1-3-5-12)21-16(11-24)15(10-20)18(22)23/h1-9,24H,11H2
InChIKeyXKWYSTVUNDWGQP-UHFFFAOYSA-N
XLogP3.34
TPSA58.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-oxo-2-phenyl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-6-oxo-2-phenyl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile (CID 89278942) is 1-(4-fluorophenyl)-6-oxo-2-phenyl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-6-oxo-2-phenyl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-6-oxo-2-phenyl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile is N#Cc1c(CS)nc(-c2ccccc2)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 1-(4-fluorophenyl)-6-oxo-2-phenyl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile?
The InChIKey is XKWYSTVUNDWGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3OS/c19-13-6-8-14(9-7-13)22-17(12-4-2-1-3-5-12)21-16(11-24)15(10-20)18(22)23/h1-9,24H,11H2.
What are the key properties of 1-(4-fluorophenyl)-6-oxo-2-phenyl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile?
1-(4-fluorophenyl)-6-oxo-2-phenyl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile has a molecular weight of 337.38 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-oxo-2-phenyl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 89278942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).