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

C11H12F3N3O3 — CID 103477309

IUPAC2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(COCC(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)5-20-4-8-16-7-3-15-2-1-6(7)9(17-8)10(18)19/h15H,1-5H2,(H,18,19)
InChIKeyFJQSWSRLFPMYMT-UHFFFAOYSA-N
MW291.23 g/mol
LogP0.90
Rot. Bonds4

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

2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid (PubChem CID 103477309) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
PubChem CID103477309
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(COCC(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)5-20-4-8-16-7-3-15-2-1-6(7)9(17-8)10(18)19/h15H,1-5H2,(H,18,19)
InChIKeyFJQSWSRLFPMYMT-UHFFFAOYSA-N
XLogP0.90
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid (CID 103477309) is 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid is O=C(O)c1nc(COCC(F)(F)F)nc2c1CCNC2.
What is the InChIKey of 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The InChIKey is FJQSWSRLFPMYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c12-11(13,14)5-20-4-8-16-7-3-15-2-1-6(7)9(17-8)10(18)19/h15H,1-5H2,(H,18,19).
What are the key properties of 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid has a molecular weight of 291.23 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 103477309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).