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

C19H14FN3OS2 — CID 89279108

IUPAC2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile
SMILESCSc1ccc(-n2c(-c3ccc(F)cc3)nc(CS)c(C#N)c2=O)cc1
InChIInChI=1S/C19H14FN3OS2/c1-26-15-8-6-14(7-9-15)23-18(12-2-4-13(20)5-3-12)22-17(11-25)16(10-21)19(23)24/h2-9,25H,11H2,1H3
InChIKeyQTLJYAPDLVQLIW-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.06
Rot. Bonds4

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

2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile (PubChem CID 89279108) has the molecular formula C19H14FN3OS2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile
PubChem CID89279108
Molecular FormulaC19H14FN3OS2
Molecular Weight383.47 g/mol
Exact Mass383.06
IUPAC Name2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile
SMILESCSc1ccc(-n2c(-c3ccc(F)cc3)nc(CS)c(C#N)c2=O)cc1
InChIInChI=1S/C19H14FN3OS2/c1-26-15-8-6-14(7-9-15)23-18(12-2-4-13(20)5-3-12)22-17(11-25)16(10-21)19(23)24/h2-9,25H,11H2,1H3
InChIKeyQTLJYAPDLVQLIW-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 2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile (CID 89279108) is 2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile is CSc1ccc(-n2c(-c3ccc(F)cc3)nc(CS)c(C#N)c2=O)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile?
The InChIKey is QTLJYAPDLVQLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3OS2/c1-26-15-8-6-14(7-9-15)23-18(12-2-4-13(20)5-3-12)22-17(11-25)16(10-21)19(23)24/h2-9,25H,11H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile?
2-(4-fluorophenyl)-1-(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 2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 89279108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).