3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one

C19H14ClF3N2O2S — CID 155204342

IUPAC3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one
SMILESCc1ccc(SOc2cc(=O)n(-c3cccc(C(F)(F)F)c3Cl)c(C)n2)cc1
InChIInChI=1S/C19H14ClF3N2O2S/c1-11-6-8-13(9-7-11)28-27-16-10-17(26)25(12(2)24-16)15-5-3-4-14(18(15)20)19(21,22)23/h3-10H,1-2H3
InChIKeyUZYGJGLTXKBUNY-UHFFFAOYSA-N
MW426.85 g/mol
LogP5.61
Rot. Bonds4

About 3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one

3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one (PubChem CID 155204342) has the molecular formula C19H14ClF3N2O2S and a molecular weight of 426.85 g/mol. Its IUPAC name is 3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one.

Molecular Properties

Compound Name3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one
PubChem CID155204342
Molecular FormulaC19H14ClF3N2O2S
Molecular Weight426.85 g/mol
Exact Mass426.04
IUPAC Name3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one
SMILESCc1ccc(SOc2cc(=O)n(-c3cccc(C(F)(F)F)c3Cl)c(C)n2)cc1
InChIInChI=1S/C19H14ClF3N2O2S/c1-11-6-8-13(9-7-11)28-27-16-10-17(26)25(12(2)24-16)15-5-3-4-14(18(15)20)19(21,22)23/h3-10H,1-2H3
InChIKeyUZYGJGLTXKBUNY-UHFFFAOYSA-N
XLogP5.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.85
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one?
The IUPAC name of 3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one (CID 155204342) is 3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one.
What is the SMILES notation for 3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one?
The canonical SMILES for 3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one is Cc1ccc(SOc2cc(=O)n(-c3cccc(C(F)(F)F)c3Cl)c(C)n2)cc1.
What is the InChIKey of 3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one?
The InChIKey is UZYGJGLTXKBUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O2S/c1-11-6-8-13(9-7-11)28-27-16-10-17(26)25(12(2)24-16)15-5-3-4-14(18(15)20)19(21,22)23/h3-10H,1-2H3.
What are the key properties of 3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one?
3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one has a molecular weight of 426.85 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one is sourced from PubChem (CID 155204342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).