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

C17H18F3N3O — CID 135918407

IUPAC6-[(3,4-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)cc1C
InChIInChI=1S/C17H18F3N3O/c1-10-3-4-12(7-11(10)2)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)
InChIKeySPWGDTBBDRYDJP-UHFFFAOYSA-N
MW337.35 g/mol
LogP2.96
Rot. Bonds2

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

6-[(3,4-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918407) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is 6-[(3,4-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3,4-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135918407
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name6-[(3,4-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)cc1C
InChIInChI=1S/C17H18F3N3O/c1-10-3-4-12(7-11(10)2)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)
InChIKeySPWGDTBBDRYDJP-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-[(3-chloro-4-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918747
6-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917210
6-[(3-chloro-4-fluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918667
6-[[4-(dimethylamino)phenyl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919544
6-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862094
4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 135919824
6-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861097
6-[(4-butoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919365
6-[(2-fluoro-4-methyl-3-pyridinyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916290
2-tert-butyl-6-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947161
6-[[6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945642
6-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946342

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3,4-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918407) is 6-[(3,4-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3,4-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3,4-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)cc1C.
What is the InChIKey of 6-[(3,4-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is SPWGDTBBDRYDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O/c1-10-3-4-12(7-11(10)2)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-[(3,4-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3,4-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-[(3,4-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).