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

C23H24N2O5 — CID 5461569

IUPAC4-[5-methoxycarbonyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidin-3-yl]butanoic acid
SMILESCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H24N2O5/c1-15-20(22(28)30-2)21(24-23(29)25(15)14-6-9-19(26)27)18-12-10-17(11-13-18)16-7-4-3-5-8-16/h3-5,7-8,10-13,21H,6,9,14H2,1-2H3,(H,24,29)(H,26,27)
InChIKeyUVHQDVPRCGNAJY-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.73
Rot. Bonds7

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

4-[5-methoxycarbonyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidin-3-yl]butanoic acid (PubChem CID 5461569) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-[5-methoxycarbonyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-methoxycarbonyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidin-3-yl]butanoic acid
PubChem CID5461569
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name4-[5-methoxycarbonyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidin-3-yl]butanoic acid
SMILESCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H24N2O5/c1-15-20(22(28)30-2)21(24-23(29)25(15)14-6-9-19(26)27)18-12-10-17(11-13-18)16-7-4-3-5-8-16/h3-5,7-8,10-13,21H,6,9,14H2,1-2H3,(H,24,29)(H,26,27)
InChIKeyUVHQDVPRCGNAJY-UHFFFAOYSA-N
XLogP3.73
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methoxycarbonyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidin-3-yl]butanoic acid?
The IUPAC name of 4-[5-methoxycarbonyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidin-3-yl]butanoic acid (CID 5461569) is 4-[5-methoxycarbonyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-methoxycarbonyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidin-3-yl]butanoic acid?
The canonical SMILES for 4-[5-methoxycarbonyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidin-3-yl]butanoic acid is COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-[5-methoxycarbonyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidin-3-yl]butanoic acid?
The InChIKey is UVHQDVPRCGNAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-15-20(22(28)30-2)21(24-23(29)25(15)14-6-9-19(26)27)18-12-10-17(11-13-18)16-7-4-3-5-8-16/h3-5,7-8,10-13,21H,6,9,14H2,1-2H3,(H,24,29)(H,26,27).
What are the key properties of 4-[5-methoxycarbonyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidin-3-yl]butanoic acid?
4-[5-methoxycarbonyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidin-3-yl]butanoic acid has a molecular weight of 408.45 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methoxycarbonyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidin-3-yl]butanoic acid is sourced from PubChem (CID 5461569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).