4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile

C20H14F3N3OS2 — CID 10238201

IUPAC4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
SMILESCSc1ccc(-n2c(-c3ccc(C(F)(F)F)cc3)nc(SC)c(C#N)c2=O)cc1
InChIInChI=1S/C20H14F3N3OS2/c1-28-15-9-7-14(8-10-15)26-17(25-18(29-2)16(11-24)19(26)27)12-3-5-13(6-4-12)20(21,22)23/h3-10H,1-2H3
InChIKeyXDVZLXYEFQTQNW-UHFFFAOYSA-N
MW433.48 g/mol
LogP5.23
Rot. Bonds4

About 4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile

4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 10238201) has the molecular formula C20H14F3N3OS2 and a molecular weight of 433.48 g/mol. Its IUPAC name is 4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
PubChem CID10238201
Molecular FormulaC20H14F3N3OS2
Molecular Weight433.48 g/mol
Exact Mass433.05
IUPAC Name4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
SMILESCSc1ccc(-n2c(-c3ccc(C(F)(F)F)cc3)nc(SC)c(C#N)c2=O)cc1
InChIInChI=1S/C20H14F3N3OS2/c1-28-15-9-7-14(8-10-15)26-17(25-18(29-2)16(11-24)19(26)27)12-3-5-13(6-4-12)20(21,22)23/h3-10H,1-2H3
InChIKeyXDVZLXYEFQTQNW-UHFFFAOYSA-N
XLogP5.23
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 55.23
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
1-(4-Fluorophenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 10215919
4-[5-Cyano-2-(4-fluorophenyl)-4-methylsulfanyl-6-oxopyrimidin-1-yl]benzenesulfonamide
CID 10237925
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
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
3-(4-Fluorophenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one
CID 59120437

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile (CID 10238201) is 4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile is CSc1ccc(-n2c(-c3ccc(C(F)(F)F)cc3)nc(SC)c(C#N)c2=O)cc1.
What is the InChIKey of 4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is XDVZLXYEFQTQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3OS2/c1-28-15-9-7-14(8-10-15)26-17(25-18(29-2)16(11-24)19(26)27)12-3-5-13(6-4-12)20(21,22)23/h3-10H,1-2H3.
What are the key properties of 4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 433.48 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 10238201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).