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

C19H14FN3OS2 — CID 10215919

IUPAC1-(4-fluorophenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile
SMILESCSc1ccc(-c2nc(SC)c(C#N)c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H14FN3OS2/c1-25-15-9-3-12(4-10-15)17-22-18(26-2)16(11-21)19(24)23(17)14-7-5-13(20)6-8-14/h3-10H,1-2H3
InChIKeyZPKBCCNUXWFKDC-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.35
Rot. Bonds4

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

1-(4-fluorophenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile (PubChem CID 10215919) has the molecular formula C19H14FN3OS2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile
PubChem CID10215919
Molecular FormulaC19H14FN3OS2
Molecular Weight383.47 g/mol
Exact Mass383.06
IUPAC Name1-(4-fluorophenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile
SMILESCSc1ccc(-c2nc(SC)c(C#N)c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H14FN3OS2/c1-25-15-9-3-12(4-10-15)17-22-18(26-2)16(11-21)19(24)23(17)14-7-5-13(20)6-8-14/h3-10H,1-2H3
InChIKeyZPKBCCNUXWFKDC-UHFFFAOYSA-N
XLogP4.35
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Pyrimidin-4-ol, 6-(4-dimethylaminophenylsulfanyl)-2-phenyl-5-trifluoromethyl-
CID 4042048
2-(4-Fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 10126966
4-[5-Cyano-2-(4-fluorophenyl)-4-methylsulfanyl-6-oxopyrimidin-1-yl]benzenesulfonamide
CID 10237925
4-Methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 10238201
2-(4-Fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxamide
CID 10287545
5-Cyano-2-(4-fluorophenyl)-1-[4-(methylthio)phenyl)-4-(methylthio)-6-oxo-1,6-dihydropyrimidine
CID 10309435
N'-methyl-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboximidamide
CID 15980026
1-(4-fluorophenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide
CID 15980155
2-(4-fluorophenyl)-4-methylsulfanyl-N-(4-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 16660077
1-(4-Bromophenyl)-2-(2-fluorophenyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
CID 57897992
2-(4-Fluorophenyl)-5-isocyano-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one
CID 59120430
5-Isocyano-6-methylsulfanyl-3-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 59120433

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile (CID 10215919) is 1-(4-fluorophenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile is CSc1ccc(-c2nc(SC)c(C#N)c(=O)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile?
The InChIKey is ZPKBCCNUXWFKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3OS2/c1-25-15-9-3-12(4-10-15)17-22-18(26-2)16(11-21)19(24)23(17)14-7-5-13(20)6-8-14/h3-10H,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile?
1-(4-fluorophenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile has a molecular weight of 383.47 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 10215919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).