3-[4-(3-benzyl-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]propanoic acid

C24H26N2O6 — CID 55833932

IUPAC3-[4-(3-benzyl-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]propanoic acid
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccc(OCCC(=O)O)cc1
InChIInChI=1S/C24H26N2O6/c1-3-31-23(29)21-16(2)26(15-17-7-5-4-6-8-17)24(30)25-22(21)18-9-11-19(12-10-18)32-14-13-20(27)28/h4-12,22H,3,13-15H2,1-2H3,(H,25,30)(H,27,28)
InChIKeyAOWANBLKCRIGHF-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.64
Rot. Bonds9

About 3-[4-(3-benzyl-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]propanoic acid

3-[4-(3-benzyl-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]propanoic acid (PubChem CID 55833932) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-[4-(3-benzyl-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-benzyl-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]propanoic acid
PubChem CID55833932
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name3-[4-(3-benzyl-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]propanoic acid
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccc(OCCC(=O)O)cc1
InChIInChI=1S/C24H26N2O6/c1-3-31-23(29)21-16(2)26(15-17-7-5-4-6-8-17)24(30)25-22(21)18-9-11-19(12-10-18)32-14-13-20(27)28/h4-12,22H,3,13-15H2,1-2H3,(H,25,30)(H,27,28)
InChIKeyAOWANBLKCRIGHF-UHFFFAOYSA-N
XLogP3.64
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-(3-benzyl-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]propanoic acid with MolForge

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Related Compounds

ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1300178
ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1217465
ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876075
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
ethyl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methyl-2-oxo-6-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 162524332
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2363809
benzyl 3-[(4-methoxyphenyl)methyl]-4-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768430
ethyl 3-ethyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6613464
benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768429
methyl 6-(4-benzoyloxyphenyl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5245271
ethyl 3-benzyl-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18267495
ethyl 3-benzyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3095890

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-benzyl-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]propanoic acid?
The IUPAC name of 3-[4-(3-benzyl-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]propanoic acid (CID 55833932) is 3-[4-(3-benzyl-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-(3-benzyl-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]propanoic acid?
The canonical SMILES for 3-[4-(3-benzyl-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]propanoic acid is CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccc(OCCC(=O)O)cc1.
What is the InChIKey of 3-[4-(3-benzyl-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]propanoic acid?
The InChIKey is AOWANBLKCRIGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-3-31-23(29)21-16(2)26(15-17-7-5-4-6-8-17)24(30)25-22(21)18-9-11-19(12-10-18)32-14-13-20(27)28/h4-12,22H,3,13-15H2,1-2H3,(H,25,30)(H,27,28).
What are the key properties of 3-[4-(3-benzyl-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]propanoic acid?
3-[4-(3-benzyl-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]propanoic acid has a molecular weight of 438.48 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-benzyl-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]propanoic acid is sourced from PubChem (CID 55833932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).