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

C12H16F3N3O — CID 135866146

IUPAC7-(2-methylpropyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)CN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C12H16F3N3O/c1-7(2)5-18-4-3-8-9(6-18)16-11(12(13,14)15)17-10(8)19/h7H,3-6H2,1-2H3,(H,16,17,19)
InChIKeyILJFUGXTNRGVMI-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.80
Rot. Bonds2

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

7-(2-methylpropyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135866146) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 7-(2-methylpropyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(2-methylpropyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135866146
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name7-(2-methylpropyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)CN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C12H16F3N3O/c1-7(2)5-18-4-3-8-9(6-18)16-11(12(13,14)15)17-10(8)19/h7H,3-6H2,1-2H3,(H,16,17,19)
InChIKeyILJFUGXTNRGVMI-UHFFFAOYSA-N
XLogP1.80
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methylpropyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(2-methylpropyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135866146) is 7-(2-methylpropyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(2-methylpropyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(2-methylpropyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(C)CN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1.
What is the InChIKey of 7-(2-methylpropyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ILJFUGXTNRGVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-7(2)5-18-4-3-8-9(6-18)16-11(12(13,14)15)17-10(8)19/h7H,3-6H2,1-2H3,(H,16,17,19).
What are the key properties of 7-(2-methylpropyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-(2-methylpropyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 275.27 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylpropyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135866146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).