2-ethoxyethyl 6-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C17H21FN2O4 — CID 2936399

IUPAC2-ethoxyethyl 6-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOCCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(F)cc1
InChIInChI=1S/C17H21FN2O4/c1-4-23-9-10-24-16(21)14-11(2)20(3)17(22)19-15(14)12-5-7-13(18)8-6-12/h5-8,15H,4,9-10H2,1-3H3,(H,19,22)
InChIKeyUOCSUOZLLSIFNY-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.38
Rot. Bonds6

About 2-ethoxyethyl 6-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

2-ethoxyethyl 6-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2936399) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is 2-ethoxyethyl 6-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 6-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2936399
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name2-ethoxyethyl 6-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOCCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(F)cc1
InChIInChI=1S/C17H21FN2O4/c1-4-23-9-10-24-16(21)14-11(2)20(3)17(22)19-15(14)12-5-7-13(18)8-6-12/h5-8,15H,4,9-10H2,1-3H3,(H,19,22)
InChIKeyUOCSUOZLLSIFNY-UHFFFAOYSA-N
XLogP2.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxyethyl (6S)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 2260528
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
ethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 5205923
2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8862926
ethyl (6R)-6-(3-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694277
ethyl 6-(4-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17398886
2-methoxyethyl (6S)-3,4-dimethyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 9449409
2-methoxyethyl (6R)-3,4-dimethyl-2-oxo-6-[4-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 7416622
2-methoxyethyl 3,4-dimethyl-2-oxo-6-[4-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 5236100
propyl 3,4-dimethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2863930
methyl (6S)-6-(4-ethylphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41119288
ethyl 6-(4-fluorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821575

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 6-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-ethoxyethyl 6-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 2936399) is 2-ethoxyethyl 6-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 6-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-ethoxyethyl 6-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOCCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(F)cc1.
What is the InChIKey of 2-ethoxyethyl 6-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is UOCSUOZLLSIFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-4-23-9-10-24-16(21)14-11(2)20(3)17(22)19-15(14)12-5-7-13(18)8-6-12/h5-8,15H,4,9-10H2,1-3H3,(H,19,22).
What are the key properties of 2-ethoxyethyl 6-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
2-ethoxyethyl 6-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 336.36 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 6-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2936399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).