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

C16H15F4N3O — CID 135917827

IUPAC6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(Cc1ccc(C(F)(F)F)cc1F)CC2
InChIInChI=1S/C16H15F4N3O/c1-9-21-14-4-5-23(8-12(14)15(24)22-9)7-10-2-3-11(6-13(10)17)16(18,19)20/h2-3,6H,4-5,7-8H2,1H3,(H,21,22,24)
InChIKeyAIXFMSGZEPKXGT-UHFFFAOYSA-N
MW341.31 g/mol
LogP2.79
Rot. Bonds2

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

6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135917827) has the molecular formula C16H15F4N3O and a molecular weight of 341.31 g/mol. Its IUPAC name is 6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135917827
Molecular FormulaC16H15F4N3O
Molecular Weight341.31 g/mol
Exact Mass341.12
IUPAC Name6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(Cc1ccc(C(F)(F)F)cc1F)CC2
InChIInChI=1S/C16H15F4N3O/c1-9-21-14-4-5-23(8-12(14)15(24)22-9)7-10-2-3-11(6-13(10)17)16(18,19)20/h2-3,6H,4-5,7-8H2,1H3,(H,21,22,24)
InChIKeyAIXFMSGZEPKXGT-UHFFFAOYSA-N
XLogP2.79
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917829
6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917838
6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917890
6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917897
2-methyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918226
2-(4-chlorophenyl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917904
6-[(2,5-dimethylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917207
6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942361
6-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918007
2-[4-(trifluoromethyl)phenyl]-6-[(2,3,4-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916522
2-methyl-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947412
2-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943280

Frequently Asked Questions

What is the IUPAC name of 6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135917827) is 6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1nc2c(c(=O)[nH]1)CN(Cc1ccc(C(F)(F)F)cc1F)CC2.
What is the InChIKey of 6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is AIXFMSGZEPKXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N3O/c1-9-21-14-4-5-23(8-12(14)15(24)22-9)7-10-2-3-11(6-13(10)17)16(18,19)20/h2-3,6H,4-5,7-8H2,1H3,(H,21,22,24).
What are the key properties of 6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 341.31 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135917827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).