2-[(3-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one

C19H15F3N2OS — CID 1481695

IUPAC2-[(3-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCc1cccc(CSc2nc(C(F)(F)F)cc(=O)n2-c2ccccc2)c1
InChIInChI=1S/C19H15F3N2OS/c1-13-6-5-7-14(10-13)12-26-18-23-16(19(20,21)22)11-17(25)24(18)15-8-3-2-4-9-15/h2-11H,12H2,1H3
InChIKeyJNUHFENNCMMYPG-UHFFFAOYSA-N
MW376.40 g/mol
LogP4.85
Rot. Bonds4

About 2-[(3-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one

2-[(3-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 1481695) has the molecular formula C19H15F3N2OS and a molecular weight of 376.40 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID1481695
Molecular FormulaC19H15F3N2OS
Molecular Weight376.40 g/mol
Exact Mass376.09
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCc1cccc(CSc2nc(C(F)(F)F)cc(=O)n2-c2ccccc2)c1
InChIInChI=1S/C19H15F3N2OS/c1-13-6-5-7-14(10-13)12-26-18-23-16(19(20,21)22)11-17(25)24(18)15-8-3-2-4-9-15/h2-11H,12H2,1H3
InChIKeyJNUHFENNCMMYPG-UHFFFAOYSA-N
XLogP4.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one (CID 1481695) is 2-[(3-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one is Cc1cccc(CSc2nc(C(F)(F)F)cc(=O)n2-c2ccccc2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is JNUHFENNCMMYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2OS/c1-13-6-5-7-14(10-13)12-26-18-23-16(19(20,21)22)11-17(25)24(18)15-8-3-2-4-9-15/h2-11H,12H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one?
2-[(3-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 376.40 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 1481695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).