6-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-2-one

C13H11F3N2OS — CID 7183990

IUPAC6-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-2-one
SMILESCc1cc(SCc2ccc(C(F)(F)F)cc2)nc(=O)[nH]1
InChIInChI=1S/C13H11F3N2OS/c1-8-6-11(18-12(19)17-8)20-7-9-2-4-10(5-3-9)13(14,15)16/h2-6H,7H2,1H3,(H,17,18,19)
InChIKeyCQSNFIPYXCPYRW-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.39
Rot. Bonds3

About 6-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-2-one

6-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-2-one (PubChem CID 7183990) has the molecular formula C13H11F3N2OS and a molecular weight of 300.31 g/mol. Its IUPAC name is 6-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-2-one
PubChem CID7183990
Molecular FormulaC13H11F3N2OS
Molecular Weight300.31 g/mol
Exact Mass300.05
IUPAC Name6-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-2-one
SMILESCc1cc(SCc2ccc(C(F)(F)F)cc2)nc(=O)[nH]1
InChIInChI=1S/C13H11F3N2OS/c1-8-6-11(18-12(19)17-8)20-7-9-2-4-10(5-3-9)13(14,15)16/h2-6H,7H2,1H3,(H,17,18,19)
InChIKeyCQSNFIPYXCPYRW-UHFFFAOYSA-N
XLogP3.39
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-2-one?
The IUPAC name of 6-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-2-one (CID 7183990) is 6-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-2-one?
The canonical SMILES for 6-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-2-one is Cc1cc(SCc2ccc(C(F)(F)F)cc2)nc(=O)[nH]1.
What is the InChIKey of 6-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-2-one?
The InChIKey is CQSNFIPYXCPYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2OS/c1-8-6-11(18-12(19)17-8)20-7-9-2-4-10(5-3-9)13(14,15)16/h2-6H,7H2,1H3,(H,17,18,19).
What are the key properties of 6-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-2-one?
6-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-2-one has a molecular weight of 300.31 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 7183990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).