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

C12H14F3N3O3 — CID 103151427

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(CCOCC(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)6-21-4-2-9-17-8-5-16-3-1-7(8)10(18-9)11(19)20/h16H,1-6H2,(H,19,20)
InChIKeyPNIJHDHLTRRIIF-UHFFFAOYSA-N
MW305.26 g/mol
LogP0.94
Rot. Bonds5

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

2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid (PubChem CID 103151427) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
PubChem CID103151427
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(CCOCC(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)6-21-4-2-9-17-8-5-16-3-1-7(8)10(18-9)11(19)20/h16H,1-6H2,(H,19,20)
InChIKeyPNIJHDHLTRRIIF-UHFFFAOYSA-N
XLogP0.94
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid (CID 103151427) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid is O=C(O)c1nc(CCOCC(F)(F)F)nc2c1CCNC2.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The InChIKey is PNIJHDHLTRRIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c13-12(14,15)6-21-4-2-9-17-8-5-16-3-1-7(8)10(18-9)11(19)20/h16H,1-6H2,(H,19,20).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid has a molecular weight of 305.26 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 103151427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).