2-[(3-chlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one

C13H10ClF3N2OS — CID 1486637

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1c(SCc2cccc(Cl)c2)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C13H10ClF3N2OS/c1-19-11(20)6-10(13(15,16)17)18-12(19)21-7-8-3-2-4-9(14)5-8/h2-6H,7H2,1H3
InChIKeyRKJXTZKQEJCXJI-UHFFFAOYSA-N
MW334.75 g/mol
LogP3.74
Rot. Bonds3

About 2-[(3-chlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one

2-[(3-chlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 1486637) has the molecular formula C13H10ClF3N2OS and a molecular weight of 334.75 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID1486637
Molecular FormulaC13H10ClF3N2OS
Molecular Weight334.75 g/mol
Exact Mass334.02
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1c(SCc2cccc(Cl)c2)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C13H10ClF3N2OS/c1-19-11(20)6-10(13(15,16)17)18-12(19)21-7-8-3-2-4-9(14)5-8/h2-6H,7H2,1H3
InChIKeyRKJXTZKQEJCXJI-UHFFFAOYSA-N
XLogP3.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.75
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one (CID 1486637) is 2-[(3-chlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one is Cn1c(SCc2cccc(Cl)c2)nc(C(F)(F)F)cc1=O.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is RKJXTZKQEJCXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2OS/c1-19-11(20)6-10(13(15,16)17)18-12(19)21-7-8-3-2-4-9(14)5-8/h2-6H,7H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
2-[(3-chlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 334.75 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 1486637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).