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

C9H10F2N2O4 — CID 103150196

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CCOCC(F)F)[nH]c1=O
InChIInChI=1S/C9H10F2N2O4/c10-6(11)4-17-2-1-7-12-3-5(9(15)16)8(14)13-7/h3,6H,1-2,4H2,(H,15,16)(H,12,13,14)
InChIKeyDNGKUZJHQPVMGT-UHFFFAOYSA-N
MW248.18 g/mol
LogP0.29
Rot. Bonds6

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

2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 103150196) has the molecular formula C9H10F2N2O4 and a molecular weight of 248.18 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID103150196
Molecular FormulaC9H10F2N2O4
Molecular Weight248.18 g/mol
Exact Mass248.06
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CCOCC(F)F)[nH]c1=O
InChIInChI=1S/C9H10F2N2O4/c10-6(11)4-17-2-1-7-12-3-5(9(15)16)8(14)13-7/h3,6H,1-2,4H2,(H,15,16)(H,12,13,14)
InChIKeyDNGKUZJHQPVMGT-UHFFFAOYSA-N
XLogP0.29
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 50.29
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
6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylic acid
CID 103150195

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 103150196) is 2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is O=C(O)c1cnc(CCOCC(F)F)[nH]c1=O.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is DNGKUZJHQPVMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O4/c10-6(11)4-17-2-1-7-12-3-5(9(15)16)8(14)13-7/h3,6H,1-2,4H2,(H,15,16)(H,12,13,14).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 248.18 g/mol, XLogP of 0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103150196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).