2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid

C11H12F3N3O2 — CID 114742988

IUPAC2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(CCC(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C11H12F3N3O2/c12-11(13,14)3-1-8-16-7-5-15-4-2-6(7)9(17-8)10(18)19/h15H,1-5H2,(H,18,19)
InChIKeyGPRMHUZHAWPKOD-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.32
Rot. Bonds3

About 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid

2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid (PubChem CID 114742988) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
PubChem CID114742988
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(CCC(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C11H12F3N3O2/c12-11(13,14)3-1-8-16-7-5-15-4-2-6(7)9(17-8)10(18)19/h15H,1-5H2,(H,18,19)
InChIKeyGPRMHUZHAWPKOD-UHFFFAOYSA-N
XLogP1.32
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid (CID 114742988) is 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid is O=C(O)c1nc(CCC(F)(F)F)nc2c1CCNC2.
What is the InChIKey of 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The InChIKey is GPRMHUZHAWPKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c12-11(13,14)3-1-8-16-7-5-15-4-2-6(7)9(17-8)10(18)19/h15H,1-5H2,(H,18,19).
What are the key properties of 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid has a molecular weight of 275.23 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 114742988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).