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

C9H10F3N3O — CID 83895445

IUPAC3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1CC(F)(F)F)CNCC2
InChIInChI=1S/C9H10F3N3O/c10-9(11,12)4-15-5-14-7-3-13-2-1-6(7)8(15)16/h5,13H,1-4H2
InChIKeyZPXSDMBKPUKPJA-UHFFFAOYSA-N
MW233.19 g/mol
LogP0.45
Rot. Bonds1

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

3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 83895445) has the molecular formula C9H10F3N3O and a molecular weight of 233.19 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID83895445
Molecular FormulaC9H10F3N3O
Molecular Weight233.19 g/mol
Exact Mass233.08
IUPAC Name3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1CC(F)(F)F)CNCC2
InChIInChI=1S/C9H10F3N3O/c10-9(11,12)4-15-5-14-7-3-13-2-1-6(7)8(15)16/h5,13H,1-4H2
InChIKeyZPXSDMBKPUKPJA-UHFFFAOYSA-N
XLogP0.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 83895445) is 3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1c2c(ncn1CC(F)(F)F)CNCC2.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ZPXSDMBKPUKPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O/c10-9(11,12)4-15-5-14-7-3-13-2-1-6(7)8(15)16/h5,13H,1-4H2.
What are the key properties of 3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 233.19 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 83895445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).