4-(2-fluorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile

C13H10FN3OS — CID 685287

IUPAC4-(2-fluorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2F)c(C#N)c(=O)n1C
InChIInChI=1S/C13H10FN3OS/c1-17-12(18)9(7-15)11(16-13(17)19-2)8-5-3-4-6-10(8)14/h3-6H,1-2H3
InChIKeySSJWPZTYLSUVEG-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.18
Rot. Bonds2

About 4-(2-fluorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile

4-(2-fluorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile (PubChem CID 685287) has the molecular formula C13H10FN3OS and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-fluorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
PubChem CID685287
Molecular FormulaC13H10FN3OS
Molecular Weight275.31 g/mol
Exact Mass275.05
IUPAC Name4-(2-fluorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2F)c(C#N)c(=O)n1C
InChIInChI=1S/C13H10FN3OS/c1-17-12(18)9(7-15)11(16-13(17)19-2)8-5-3-4-6-10(8)14/h3-6H,1-2H3
InChIKeySSJWPZTYLSUVEG-UHFFFAOYSA-N
XLogP2.18
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 4-(2-fluorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile (CID 685287) is 4-(2-fluorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2-fluorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2-fluorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile is CSc1nc(-c2ccccc2F)c(C#N)c(=O)n1C.
What is the InChIKey of 4-(2-fluorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
The InChIKey is SSJWPZTYLSUVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3OS/c1-17-12(18)9(7-15)11(16-13(17)19-2)8-5-3-4-6-10(8)14/h3-6H,1-2H3.
What are the key properties of 4-(2-fluorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
4-(2-fluorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile has a molecular weight of 275.31 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 685287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).