1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid

C17H19FN2O5 — CID 18625660

IUPAC1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid
SMILESCCOC(Cn1c(-c2ccc(F)cc2)ncc(C(=O)O)c1=O)OCC
InChIInChI=1S/C17H19FN2O5/c1-3-24-14(25-4-2)10-20-15(11-5-7-12(18)8-6-11)19-9-13(16(20)21)17(22)23/h5-9,14H,3-4,10H2,1-2H3,(H,22,23)
InChIKeyQSAWELCDQYHZGP-UHFFFAOYSA-N
MW350.35 g/mol
LogP2.15
Rot. Bonds8

About 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid

1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid (PubChem CID 18625660) has the molecular formula C17H19FN2O5 and a molecular weight of 350.35 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid
PubChem CID18625660
Molecular FormulaC17H19FN2O5
Molecular Weight350.35 g/mol
Exact Mass350.13
IUPAC Name1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid
SMILESCCOC(Cn1c(-c2ccc(F)cc2)ncc(C(=O)O)c1=O)OCC
InChIInChI=1S/C17H19FN2O5/c1-3-24-14(25-4-2)10-20-15(11-5-7-12(18)8-6-11)19-9-13(16(20)21)17(22)23/h5-9,14H,3-4,10H2,1-2H3,(H,22,23)
InChIKeyQSAWELCDQYHZGP-UHFFFAOYSA-N
XLogP2.15
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-6-oxo-2-phenylpyrimidine-5-carboxylic acid
CID 12535878
Ethyl 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)pyrimidin-6(1h)-one-5-carboxylate
CID 18625664
2-(3,5-Difluorophenyl)-1,6-dihydro-1-(2-methoxyethyl)-6-oxo-5-pyrimidinecarboxylic acid
CID 67955047
Ethyl 2-(3,5-difluorophenyl)-1,6-dihydro-1-(2-methoxyethyl)-6-oxo-5-pyrimidinecarboxylate
CID 67955325
Ethyl 2-(3,5-difluorophenyl)-4-ethyl-1-(2-methoxyethyl)-6-oxopyrimidine-5-carboxylate
CID 118007585
Butan-2-yl 2-(3,5-difluorophenyl)-1-(2-methoxyethyl)-6-oxopyrimidine-5-carboxylate
CID 140220147
Methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylate
CID 9974258
1-(2,2-Dimethoxyethyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid
CID 10090640
1-(2,2-Dimethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid
CID 10314029
2-(3,5-Difluorophenyl)-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carbonyl azide
CID 10338840
Methyl 2-(3,5-difluorophenyl)-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylate
CID 10360754
2-[3,5-Bis(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylic acid
CID 10388514

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid (CID 18625660) is 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid is CCOC(Cn1c(-c2ccc(F)cc2)ncc(C(=O)O)c1=O)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid?
The InChIKey is QSAWELCDQYHZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O5/c1-3-24-14(25-4-2)10-20-15(11-5-7-12(18)8-6-11)19-9-13(16(20)21)17(22)23/h5-9,14H,3-4,10H2,1-2H3,(H,22,23).
What are the key properties of 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid?
1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid has a molecular weight of 350.35 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 18625660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).