6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylic acid

C9H9F3N2O4 — CID 103150195

IUPAC6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CCOCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C9H9F3N2O4/c10-9(11,12)4-18-2-1-6-13-3-5(8(16)17)7(15)14-6/h3H,1-2,4H2,(H,16,17)(H,13,14,15)
InChIKeyDXJXHUINMFUINT-UHFFFAOYSA-N
MW266.17 g/mol
LogP0.59
Rot. Bonds5

About 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylic acid

6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylic acid (PubChem CID 103150195) has the molecular formula C9H9F3N2O4 and a molecular weight of 266.17 g/mol. Its IUPAC name is 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylic acid
PubChem CID103150195
Molecular FormulaC9H9F3N2O4
Molecular Weight266.17 g/mol
Exact Mass266.05
IUPAC Name6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CCOCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C9H9F3N2O4/c10-9(11,12)4-18-2-1-6-13-3-5(8(16)17)7(15)14-6/h3H,1-2,4H2,(H,16,17)(H,13,14,15)
InChIKeyDXJXHUINMFUINT-UHFFFAOYSA-N
XLogP0.59
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-ethyl-6-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 12363082
Ethyl 4-hydroxy-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 5063336
6-Oxo-2-(trifluoromethyl)-1,6-dihydropyrimidine-5-carboxylic acid
CID 10750850
2-Ethyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 21473456
ethyl 2-(fluoromethyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 53765173
Ethyl 2-(1,1-Difluoroethyl)-4-hydroxypyrimidine-5-carboxylate
CID 162422182
ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate;molecular hydrogen
CID 177176223
6-Oxo-2-(2,2,2-trifluoroethyl)-1,6-dihydropyrimidine-5-carboxylic acid
CID 62020374
ethyl 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylate
CID 62022072
6-Oxo-2-(3,3,3-trifluoropropyl)-1,6-dihydropyrimidine-5-carboxylic acid
CID 79964923
ethyl 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylate
CID 79965019
2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 103150196

Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylic acid (CID 103150195) is 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylic acid is O=C(O)c1cnc(CCOCC(F)(F)F)[nH]c1=O.
What is the InChIKey of 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylic acid?
The InChIKey is DXJXHUINMFUINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O4/c10-9(11,12)4-18-2-1-6-13-3-5(8(16)17)7(15)14-6/h3H,1-2,4H2,(H,16,17)(H,13,14,15).
What are the key properties of 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylic acid?
6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylic acid has a molecular weight of 266.17 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103150195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).