4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one

C12H9F3N2OS — CID 135928288

IUPAC4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Sc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H9F3N2OS/c1-7-5-10(18)17-11(16-7)19-9-4-2-3-8(6-9)12(13,14)15/h2-6H,1H3,(H,16,17,18)
InChIKeyTWVFHHZKWJUBIE-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.25
Rot. Bonds2

About 4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one

4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135928288) has the molecular formula C12H9F3N2OS and a molecular weight of 286.28 g/mol. Its IUPAC name is 4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135928288
Molecular FormulaC12H9F3N2OS
Molecular Weight286.28 g/mol
Exact Mass286.04
IUPAC Name4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Sc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H9F3N2OS/c1-7-5-10(18)17-11(16-7)19-9-4-2-3-8(6-9)12(13,14)15/h2-6H,1H3,(H,16,17,18)
InChIKeyTWVFHHZKWJUBIE-UHFFFAOYSA-N
XLogP3.25
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
CID 135968118
2-(6-fluoro-2-methylquinolin-4-yl)sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 139237306
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid
CID 136695147
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552331
4-methyl-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]-1H-pyrimidin-6-one
CID 135590508
2-[2-(2-aminopropyl)-6-fluorophenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136730622
1-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]tetrasulfanyl]benzene
CID 54043851
6-chloro-4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylquinoline
CID 3850731
4-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 135602314
2-[4-(2-aminobutyl)-3-bromophenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136897610
2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135473089
1-benzyl-5-[3-(trifluoromethyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyridin-2-one
CID 71214482

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one (CID 135928288) is 4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(Sc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is TWVFHHZKWJUBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2OS/c1-7-5-10(18)17-11(16-7)19-9-4-2-3-8(6-9)12(13,14)15/h2-6H,1H3,(H,16,17,18).
What are the key properties of 4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 286.28 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135928288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).