6-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C17H18F3N3O — CID 135917210

IUPAC6-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(C)c(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)c1
InChIInChI=1S/C17H18F3N3O/c1-10-3-4-11(2)12(7-10)8-23-6-5-14-13(9-23)15(24)22-16(21-14)17(18,19)20/h3-4,7H,5-6,8-9H2,1-2H3,(H,21,22,24)
InChIKeyJUNQPHJALCXCNQ-UHFFFAOYSA-N
MW337.35 g/mol
LogP2.96
Rot. Bonds2

About 6-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135917210) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is 6-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135917210
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name6-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(C)c(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)c1
InChIInChI=1S/C17H18F3N3O/c1-10-3-4-11(2)12(7-10)8-23-6-5-14-13(9-23)15(24)22-16(21-14)17(18,19)20/h3-4,7H,5-6,8-9H2,1-2H3,(H,21,22,24)
InChIKeyJUNQPHJALCXCNQ-UHFFFAOYSA-N
XLogP2.96
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(2,5-dimethylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917207
6-[(3,4-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918407
6-[(3-chloro-4-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918747
6-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862094
6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917890
6-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861097
6-[(2-bromophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917390
6-[(7-methyl-1H-indol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861674
6-[(2-bromo-4-methylphenyl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917369
6-[(2-fluoro-4-methyl-3-pyridinyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916290
6-[(2,3-dichlorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916610
6-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944282

Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135917210) is 6-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccc(C)c(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)c1.
What is the InChIKey of 6-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JUNQPHJALCXCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O/c1-10-3-4-11(2)12(7-10)8-23-6-5-14-13(9-23)15(24)22-16(21-14)17(18,19)20/h3-4,7H,5-6,8-9H2,1-2H3,(H,21,22,24).
What are the key properties of 6-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 337.35 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135917210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).