methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-4-methyl-6-oxopyrimidine-5-carboxylate

C17H19FN2O5 — CID 14955471

IUPACmethyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-4-methyl-6-oxopyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)nc(-c2ccc(F)cc2)n(CC(OC)OC)c1=O
InChIInChI=1S/C17H19FN2O5/c1-10-14(17(22)25-4)16(21)20(9-13(23-2)24-3)15(19-10)11-5-7-12(18)8-6-11/h5-8,13H,9H2,1-4H3
InChIKeyHZWOPJOHBFNTRJ-UHFFFAOYSA-N
MW350.35 g/mol
LogP1.76
Rot. Bonds6

About methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-4-methyl-6-oxopyrimidine-5-carboxylate

methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-4-methyl-6-oxopyrimidine-5-carboxylate (PubChem CID 14955471) has the molecular formula C17H19FN2O5 and a molecular weight of 350.35 g/mol. Its IUPAC name is methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-4-methyl-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-4-methyl-6-oxopyrimidine-5-carboxylate
PubChem CID14955471
Molecular FormulaC17H19FN2O5
Molecular Weight350.35 g/mol
Exact Mass350.13
IUPAC Namemethyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-4-methyl-6-oxopyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)nc(-c2ccc(F)cc2)n(CC(OC)OC)c1=O
InChIInChI=1S/C17H19FN2O5/c1-10-14(17(22)25-4)16(21)20(9-13(23-2)24-3)15(19-10)11-5-7-12(18)8-6-11/h5-8,13H,9H2,1-4H3
InChIKeyHZWOPJOHBFNTRJ-UHFFFAOYSA-N
XLogP1.76
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 51.76
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

methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxo-4-propan-2-ylpyrimidine-5-carboxylate
CID 14955472
dimethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
CID 130224514
methyl 1-(2,2-dimethoxyethyl)-6-oxo-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 10381261
methyl 2-(4-fluorophenyl)-6-oxo-1H-pyridine-3-carboxylate
CID 18324387
2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 51368740
methyl 4-(4-fluorophenyl)-5-isocyano-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
CID 58993071
methyl 5-bromo-2-(4-fluorophenyl)-7-methyl-1H-indole-3-carboxylate
CID 172606750
methyl 4-[(4-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839542
methyl 4-(4-fluorophenyl)-6-propan-2-yl-2-(sulfanylmethyl)pyrimidine-5-carboxylate
CID 141456297
2-[2-(4-chlorophenyl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 91887541
methyl 4-(4-fluorophenyl)-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
CID 69445380
2-(4-fluorophenyl)-5,6-dimethyl-3-(2-phenylethyl)pyrimidin-4-one
CID 46849277

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-4-methyl-6-oxopyrimidine-5-carboxylate?
The IUPAC name of methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-4-methyl-6-oxopyrimidine-5-carboxylate (CID 14955471) is methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-4-methyl-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-4-methyl-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-4-methyl-6-oxopyrimidine-5-carboxylate is COC(=O)c1c(C)nc(-c2ccc(F)cc2)n(CC(OC)OC)c1=O.
What is the InChIKey of methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-4-methyl-6-oxopyrimidine-5-carboxylate?
The InChIKey is HZWOPJOHBFNTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O5/c1-10-14(17(22)25-4)16(21)20(9-13(23-2)24-3)15(19-10)11-5-7-12(18)8-6-11/h5-8,13H,9H2,1-4H3.
What are the key properties of methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-4-methyl-6-oxopyrimidine-5-carboxylate?
methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-4-methyl-6-oxopyrimidine-5-carboxylate has a molecular weight of 350.35 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-4-methyl-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 14955471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).