3-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one

C19H16ClFN2O2S — CID 155204211

IUPAC3-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one
SMILESCc1ccc(SOc2nc(C)n(-c3cccc(F)c3Cl)c(=O)c2C)cc1
InChIInChI=1S/C19H16ClFN2O2S/c1-11-7-9-14(10-8-11)26-25-18-12(2)19(24)23(13(3)22-18)16-6-4-5-15(21)17(16)20/h4-10H,1-3H3
InChIKeyGJYQYUWMQCCKSG-UHFFFAOYSA-N
MW390.87 g/mol
LogP5.04
Rot. Bonds4

About 3-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one

3-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one (PubChem CID 155204211) has the molecular formula C19H16ClFN2O2S and a molecular weight of 390.87 g/mol. Its IUPAC name is 3-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one.

Molecular Properties

Compound Name3-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one
PubChem CID155204211
Molecular FormulaC19H16ClFN2O2S
Molecular Weight390.87 g/mol
Exact Mass390.06
IUPAC Name3-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one
SMILESCc1ccc(SOc2nc(C)n(-c3cccc(F)c3Cl)c(=O)c2C)cc1
InChIInChI=1S/C19H16ClFN2O2S/c1-11-7-9-14(10-8-11)26-25-18-12(2)19(24)23(13(3)22-18)16-6-4-5-15(21)17(16)20/h4-10H,1-3H3
InChIKeyGJYQYUWMQCCKSG-UHFFFAOYSA-N
XLogP5.04
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 55.04
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-fluorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one?
The IUPAC name of 3-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one (CID 155204211) is 3-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one.
What is the SMILES notation for 3-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one?
The canonical SMILES for 3-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one is Cc1ccc(SOc2nc(C)n(-c3cccc(F)c3Cl)c(=O)c2C)cc1.
What is the InChIKey of 3-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one?
The InChIKey is GJYQYUWMQCCKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O2S/c1-11-7-9-14(10-8-11)26-25-18-12(2)19(24)23(13(3)22-18)16-6-4-5-15(21)17(16)20/h4-10H,1-3H3.
What are the key properties of 3-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one?
3-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one has a molecular weight of 390.87 g/mol, XLogP of 5.04, 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-fluorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one is sourced from PubChem (CID 155204211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).