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

C13H18F3N3O — CID 135866166

IUPAC7-(3-methylbutyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)CCN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C13H18F3N3O/c1-8(2)3-5-19-6-4-9-10(7-19)17-12(13(14,15)16)18-11(9)20/h8H,3-7H2,1-2H3,(H,17,18,20)
InChIKeyJAOHLSPPKBZNBD-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.19
Rot. Bonds3

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

7-(3-methylbutyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135866166) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 7-(3-methylbutyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3-methylbutyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135866166
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name7-(3-methylbutyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)CCN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C13H18F3N3O/c1-8(2)3-5-19-6-4-9-10(7-19)17-12(13(14,15)16)18-11(9)20/h8H,3-7H2,1-2H3,(H,17,18,20)
InChIKeyJAOHLSPPKBZNBD-UHFFFAOYSA-N
XLogP2.19
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methylbutyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(3-methylbutyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135866166) is 7-(3-methylbutyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3-methylbutyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(3-methylbutyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(C)CCN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1.
What is the InChIKey of 7-(3-methylbutyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is JAOHLSPPKBZNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-8(2)3-5-19-6-4-9-10(7-19)17-12(13(14,15)16)18-11(9)20/h8H,3-7H2,1-2H3,(H,17,18,20).
What are the key properties of 7-(3-methylbutyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-(3-methylbutyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 289.30 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylbutyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135866166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).