2-[4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]propanoic acid

C18H22N2O7 — CID 2962539

IUPAC2-[4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]propanoic acid
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(C)C(=O)O)c(OC)c1
InChIInChI=1S/C18H22N2O7/c1-5-26-17(23)14-9(2)19-18(24)20-15(14)11-6-7-12(13(8-11)25-4)27-10(3)16(21)22/h6-8,10,15H,5H2,1-4H3,(H,21,22)(H2,19,20,24)
InChIKeyJUQKGIKRKGDJLN-UHFFFAOYSA-N
MW378.38 g/mol
LogP1.74
Rot. Bonds7

About 2-[4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]propanoic acid

2-[4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]propanoic acid (PubChem CID 2962539) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]propanoic acid
PubChem CID2962539
Molecular FormulaC18H22N2O7
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name2-[4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]propanoic acid
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(C)C(=O)O)c(OC)c1
InChIInChI=1S/C18H22N2O7/c1-5-26-17(23)14-9(2)19-18(24)20-15(14)11-6-7-12(13(8-11)25-4)27-10(3)16(21)22/h6-8,10,15H,5H2,1-4H3,(H,21,22)(H2,19,20,24)
InChIKeyJUQKGIKRKGDJLN-UHFFFAOYSA-N
XLogP1.74
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]propanoic acid with MolForge

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Related Compounds

Ethyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 493411
Ethyl 4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2-oxo-6-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3244421
Ethyl 4-(1,3-benzodioxol-5-yl)-6-(chloromethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3122681
Cyclohexyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855382
5-acetyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydropyrimidin-2(1H)-one
CID 3732683
Benzyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2855847
Ethyl 1,2,3,4-tetrahydro-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-5-pyrimidinecarboxylate
CID 2863237
5-acetyl-4-(3-ethoxy-4-propoxyphenyl)-6-phenyl-3,4-dihydro-2(1H)-pyrimidinone
CID 2981472
1-Ethoxy-1-oxopropan-2-yl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3131423
Ethyl 4-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxo-6-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3238905
3-(3,4-Dimethoxyphenyl)-3-[(phenoxyacetyl)amino]propanoic acid
CID 3239444
3-(4-Ethoxy-3-methoxyphenyl)-3-[(phenoxyacetyl)amino]propanoic acid
CID 3380102

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]propanoic acid?
The IUPAC name of 2-[4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]propanoic acid (CID 2962539) is 2-[4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for 2-[4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]propanoic acid is CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(C)C(=O)O)c(OC)c1.
What is the InChIKey of 2-[4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]propanoic acid?
The InChIKey is JUQKGIKRKGDJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O7/c1-5-26-17(23)14-9(2)19-18(24)20-15(14)11-6-7-12(13(8-11)25-4)27-10(3)16(21)22/h6-8,10,15H,5H2,1-4H3,(H,21,22)(H2,19,20,24).
What are the key properties of 2-[4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]propanoic acid?
2-[4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]propanoic acid has a molecular weight of 378.38 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 2962539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).