ethyl 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylate

C19H23FN2O5 — CID 18625664

IUPACethyl 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(F)cc2)n(CC(OCC)OCC)c1=O
InChIInChI=1S/C19H23FN2O5/c1-4-25-16(26-5-2)12-22-17(13-7-9-14(20)10-8-13)21-11-15(18(22)23)19(24)27-6-3/h7-11,16H,4-6,12H2,1-3H3
InChIKeyGKPDXXJCXQKEEK-UHFFFAOYSA-N
MW378.40 g/mol
LogP2.63
Rot. Bonds9

About ethyl 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylate

ethyl 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylate (PubChem CID 18625664) has the molecular formula C19H23FN2O5 and a molecular weight of 378.40 g/mol. Its IUPAC name is ethyl 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylate
PubChem CID18625664
Molecular FormulaC19H23FN2O5
Molecular Weight378.40 g/mol
Exact Mass378.16
IUPAC Nameethyl 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(F)cc2)n(CC(OCC)OCC)c1=O
InChIInChI=1S/C19H23FN2O5/c1-4-25-16(26-5-2)12-22-17(13-7-9-14(20)10-8-13)21-11-15(18(22)23)19(24)27-6-3/h7-11,16H,4-6,12H2,1-3H3
InChIKeyGKPDXXJCXQKEEK-UHFFFAOYSA-N
XLogP2.63
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 12535796
Ethyl 1-methyl-6-oxo-2-phenylpyrimidine-5-carboxylate
CID 12535879
1-(2,2-Diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid
CID 18625660
Ethyl 2-(3,4-difluorophenyl)-4-hydroxypyrimidine-5-carboxylate
CID 57815146
Ethyl 1-(3,4-difluorobenzyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 58443073
Ethyl 3,4-dihydro-4-oxo-2-(3,4,5-trifluorophenyl)-5-pyrimidinecarboxylate
CID 59777580
2-(3-Fluoro-4-methylphenyl)-4-hydroxypyrimidine-5-carboxylic acid ethyl ester
CID 59777586
ethyl 2-(3-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 62020562
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
Ethyl 1-(2,2-diethoxyethyl)-6-(4-fluorophenyl)-2-oxopyridine-3-carboxylate
CID 139620463

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylate (CID 18625664) is ethyl 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(F)cc2)n(CC(OCC)OCC)c1=O.
What is the InChIKey of ethyl 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylate?
The InChIKey is GKPDXXJCXQKEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O5/c1-4-25-16(26-5-2)12-22-17(13-7-9-14(20)10-8-13)21-11-15(18(22)23)19(24)27-6-3/h7-11,16H,4-6,12H2,1-3H3.
What are the key properties of ethyl 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylate?
ethyl 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylate has a molecular weight of 378.40 g/mol, XLogP of 2.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 18625664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).