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

C25H34N2O5 — CID 5459618

IUPAC6-(6-cyclohexyl-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(C2CCCCC2)NC(=O)N1CCCCCC(=O)O
InChIInChI=1S/C25H34N2O5/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/h2,5-6,11-12,20,23H,3-4,7-10,13-17H2,1H3,(H,26,31)(H,28,29)
InChIKeyAOHHBKYILDOQJD-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.62
Rot. Bonds10

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

6-(6-cyclohexyl-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid (PubChem CID 5459618) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is 6-(6-cyclohexyl-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid.

Molecular Properties

Compound Name6-(6-cyclohexyl-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid
PubChem CID5459618
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name6-(6-cyclohexyl-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(C2CCCCC2)NC(=O)N1CCCCCC(=O)O
InChIInChI=1S/C25H34N2O5/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/h2,5-6,11-12,20,23H,3-4,7-10,13-17H2,1H3,(H,26,31)(H,28,29)
InChIKeyAOHHBKYILDOQJD-UHFFFAOYSA-N
XLogP4.62
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.62
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-(6-cyclohexyl-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid?
The IUPAC name of 6-(6-cyclohexyl-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid (CID 5459618) is 6-(6-cyclohexyl-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid.
What is the SMILES notation for 6-(6-cyclohexyl-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid?
The canonical SMILES for 6-(6-cyclohexyl-4-methyl-2-oxo-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-(6-cyclohexyl-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid?
The InChIKey is AOHHBKYILDOQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/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/h2,5-6,11-12,20,23H,3-4,7-10,13-17H2,1H3,(H,26,31)(H,28,29).
What are the key properties of 6-(6-cyclohexyl-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid?
6-(6-cyclohexyl-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid has a molecular weight of 442.56 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-cyclohexyl-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid is sourced from PubChem (CID 5459618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).