4-[6-(3-methoxyphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid

C24H26N2O6 — CID 5461596

IUPAC4-[6-(3-methoxyphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid
SMILESCOc1cccc(C2NC(=O)N(CCCC(=O)O)C(C)=C2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C24H26N2O6/c1-16-21(23(29)32-15-17-8-4-3-5-9-17)22(18-10-6-11-19(14-18)31-2)25-24(30)26(16)13-7-12-20(27)28/h3-6,8-11,14,22H,7,12-13,15H2,1-2H3,(H,25,30)(H,27,28)
InChIKeyYSFWERVWMUUCBI-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.64
Rot. Bonds9

About 4-[6-(3-methoxyphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid

4-[6-(3-methoxyphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid (PubChem CID 5461596) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 4-[6-(3-methoxyphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-(3-methoxyphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid
PubChem CID5461596
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name4-[6-(3-methoxyphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid
SMILESCOc1cccc(C2NC(=O)N(CCCC(=O)O)C(C)=C2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C24H26N2O6/c1-16-21(23(29)32-15-17-8-4-3-5-9-17)22(18-10-6-11-19(14-18)31-2)25-24(30)26(16)13-7-12-20(27)28/h3-6,8-11,14,22H,7,12-13,15H2,1-2H3,(H,25,30)(H,27,28)
InChIKeyYSFWERVWMUUCBI-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 4-[6-(3-methoxyphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid with MolForge

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Related Compounds

(4-methoxyphenyl)methyl 4-methyl-2-oxo-6-phenyl-3-(4-phenylbutyl)-1,6-dihydropyrimidine-5-carboxylate
CID 71552797
4-[6-(2,3-dichlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 5461693
benzyl 3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 23657768
4-[(6R)-5-methoxycarbonyl-4-methyl-6-naphthalen-2-yl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 8863697
benzyl 6-(2,4-dichlorophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 155515593
benzyl 3-[(4-methoxyphenyl)methyl]-4-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768430
benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768429
(4-methoxyphenyl)methyl 4-methyl-3-[2-(4-nitrophenyl)ethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 71552637
4-[4-methyl-6-(3-nitrophenyl)-2-oxo-5-(2,2,2-tribromoethoxycarbonyl)-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 5461670
ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 92970738
4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid
CID 5461402
4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 5461531

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-methoxyphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid?
The IUPAC name of 4-[6-(3-methoxyphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid (CID 5461596) is 4-[6-(3-methoxyphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[6-(3-methoxyphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid?
The canonical SMILES for 4-[6-(3-methoxyphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid is COc1cccc(C2NC(=O)N(CCCC(=O)O)C(C)=C2C(=O)OCc2ccccc2)c1.
What is the InChIKey of 4-[6-(3-methoxyphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid?
The InChIKey is YSFWERVWMUUCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-16-21(23(29)32-15-17-8-4-3-5-9-17)22(18-10-6-11-19(14-18)31-2)25-24(30)26(16)13-7-12-20(27)28/h3-6,8-11,14,22H,7,12-13,15H2,1-2H3,(H,25,30)(H,27,28).
What are the key properties of 4-[6-(3-methoxyphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid?
4-[6-(3-methoxyphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic 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 4-[6-(3-methoxyphenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid is sourced from PubChem (CID 5461596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).