6-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid

C25H28N2O5 — CID 5461618

IUPAC6-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)NC(=O)N1CCCCCC(=O)O
InChIInChI=1S/C25H28N2O5/c1-18-22(24(30)32-17-19-11-5-2-6-12-19)23(20-13-7-3-8-14-20)26-25(31)27(18)16-10-4-9-15-21(28)29/h2-3,5-8,11-14,23H,4,9-10,15-17H2,1H3,(H,26,31)(H,28,29)
InChIKeyNCNDUZOPVGJMHG-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.42
Rot. Bonds10

About 6-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid

6-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid (PubChem CID 5461618) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 6-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid.

Molecular Properties

Compound Name6-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid
PubChem CID5461618
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name6-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)NC(=O)N1CCCCCC(=O)O
InChIInChI=1S/C25H28N2O5/c1-18-22(24(30)32-17-19-11-5-2-6-12-19)23(20-13-7-3-8-14-20)26-25(31)27(18)16-10-4-9-15-21(28)29/h2-3,5-8,11-14,23H,4,9-10,15-17H2,1H3,(H,26,31)(H,28,29)
InChIKeyNCNDUZOPVGJMHG-UHFFFAOYSA-N
XLogP4.42
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid?
The IUPAC name of 6-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid (CID 5461618) is 6-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid.
What is the SMILES notation for 6-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid?
The canonical SMILES for 6-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid is CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)NC(=O)N1CCCCCC(=O)O.
What is the InChIKey of 6-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid?
The InChIKey is NCNDUZOPVGJMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-18-22(24(30)32-17-19-11-5-2-6-12-19)23(20-13-7-3-8-14-20)26-25(31)27(18)16-10-4-9-15-21(28)29/h2-3,5-8,11-14,23H,4,9-10,15-17H2,1H3,(H,26,31)(H,28,29).
What are the key properties of 6-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid?
6-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid has a molecular weight of 436.51 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid is sourced from PubChem (CID 5461618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).