ethyl 6-(3,4-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C17H20F2N2O4 — CID 17412212

IUPACethyl 6-(3,4-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCOC)C(=O)NC1c1ccc(F)c(F)c1
InChIInChI=1S/C17H20F2N2O4/c1-4-25-16(22)14-10(2)21(7-8-24-3)17(23)20-15(14)11-5-6-12(18)13(19)9-11/h5-6,9,15H,4,7-8H2,1-3H3,(H,20,23)
InChIKeyOHGYRBOLHBDHLE-UHFFFAOYSA-N
MW354.35 g/mol
LogP2.51
Rot. Bonds6

About ethyl 6-(3,4-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(3,4-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 17412212) has the molecular formula C17H20F2N2O4 and a molecular weight of 354.35 g/mol. Its IUPAC name is ethyl 6-(3,4-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3,4-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID17412212
Molecular FormulaC17H20F2N2O4
Molecular Weight354.35 g/mol
Exact Mass354.14
IUPAC Nameethyl 6-(3,4-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCOC)C(=O)NC1c1ccc(F)c(F)c1
InChIInChI=1S/C17H20F2N2O4/c1-4-25-16(22)14-10(2)21(7-8-24-3)17(23)20-15(14)11-5-6-12(18)13(19)9-11/h5-6,9,15H,4,7-8H2,1-3H3,(H,20,23)
InChIKeyOHGYRBOLHBDHLE-UHFFFAOYSA-N
XLogP2.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3,4-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(3,4-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 17412212) is ethyl 6-(3,4-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(3,4-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(3,4-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(CCOC)C(=O)NC1c1ccc(F)c(F)c1.
What is the InChIKey of ethyl 6-(3,4-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is OHGYRBOLHBDHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O4/c1-4-25-16(22)14-10(2)21(7-8-24-3)17(23)20-15(14)11-5-6-12(18)13(19)9-11/h5-6,9,15H,4,7-8H2,1-3H3,(H,20,23).
What are the key properties of ethyl 6-(3,4-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(3,4-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 354.35 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3,4-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 17412212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).