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

C19H14FN3O3S2 — CID 10126966

IUPAC2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(F)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c(=O)c1C#N
InChIInChI=1S/C19H14FN3O3S2/c1-27-18-16(11-21)19(24)23(14-7-9-15(10-8-14)28(2,25)26)17(22-18)12-3-5-13(20)6-4-12/h3-10H,1-2H3
InChIKeyKEPFGBXNTHFLAA-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.04
Rot. Bonds4

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

2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile (PubChem CID 10126966) has the molecular formula C19H14FN3O3S2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile
PubChem CID10126966
Molecular FormulaC19H14FN3O3S2
Molecular Weight415.47 g/mol
Exact Mass415.05
IUPAC Name2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(F)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c(=O)c1C#N
InChIInChI=1S/C19H14FN3O3S2/c1-27-18-16(11-21)19(24)23(14-7-9-15(10-8-14)28(2,25)26)17(22-18)12-3-5-13(20)6-4-12/h3-10H,1-2H3
InChIKeyKEPFGBXNTHFLAA-UHFFFAOYSA-N
XLogP3.04
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile (CID 10126966) is 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile is CSc1nc(-c2ccc(F)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c(=O)c1C#N.
What is the InChIKey of 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile?
The InChIKey is KEPFGBXNTHFLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O3S2/c1-27-18-16(11-21)19(24)23(14-7-9-15(10-8-14)28(2,25)26)17(22-18)12-3-5-13(20)6-4-12/h3-10H,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile?
2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile has a molecular weight of 415.47 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 10126966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).