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

C19H14FN3OS2 — CID 89278930

IUPAC1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile
SMILESCSc1ccc(-c2nc(CS)c(C#N)c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H14FN3OS2/c1-26-15-8-2-12(3-9-15)18-22-17(11-25)16(10-21)19(24)23(18)14-6-4-13(20)5-7-14/h2-9,25H,11H2,1H3
InChIKeyUGAXDRPFPVITTB-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.06
Rot. Bonds4

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

1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile (PubChem CID 89278930) has the molecular formula C19H14FN3OS2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile
PubChem CID89278930
Molecular FormulaC19H14FN3OS2
Molecular Weight383.47 g/mol
Exact Mass383.06
IUPAC Name1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile
SMILESCSc1ccc(-c2nc(CS)c(C#N)c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H14FN3OS2/c1-26-15-8-2-12(3-9-15)18-22-17(11-25)16(10-21)19(24)23(18)14-6-4-13(20)5-7-14/h2-9,25H,11H2,1H3
InChIKeyUGAXDRPFPVITTB-UHFFFAOYSA-N
XLogP4.06
TPSA58.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-2-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile (CID 89278930) is 1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile is CSc1ccc(-c2nc(CS)c(C#N)c(=O)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile?
The InChIKey is UGAXDRPFPVITTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3OS2/c1-26-15-8-2-12(3-9-15)18-22-17(11-25)16(10-21)19(24)23(18)14-6-4-13(20)5-7-14/h2-9,25H,11H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile?
1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile has a molecular weight of 383.47 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 89278930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).