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

C12H15F2N3O3 — CID 103151428

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(CCOCC(F)F)nc2c1CCNC2
InChIInChI=1S/C12H15F2N3O3/c13-9(14)6-20-4-2-10-16-8-5-15-3-1-7(8)11(17-10)12(18)19/h9,15H,1-6H2,(H,18,19)
InChIKeyLOSWJYDUKIVOQF-UHFFFAOYSA-N
MW287.27 g/mol
LogP0.64
Rot. Bonds6

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

2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid (PubChem CID 103151428) has the molecular formula C12H15F2N3O3 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
PubChem CID103151428
Molecular FormulaC12H15F2N3O3
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(CCOCC(F)F)nc2c1CCNC2
InChIInChI=1S/C12H15F2N3O3/c13-9(14)6-20-4-2-10-16-8-5-15-3-1-7(8)11(17-10)12(18)19/h9,15H,1-6H2,(H,18,19)
InChIKeyLOSWJYDUKIVOQF-UHFFFAOYSA-N
XLogP0.64
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 50.64
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-difluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid (CID 103151428) is 2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid is O=C(O)c1nc(CCOCC(F)F)nc2c1CCNC2.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The InChIKey is LOSWJYDUKIVOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O3/c13-9(14)6-20-4-2-10-16-8-5-15-3-1-7(8)11(17-10)12(18)19/h9,15H,1-6H2,(H,18,19).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid has a molecular weight of 287.27 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 103151428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).