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

C29H30N2O5 — CID 5461606

IUPAC6-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc3ccccc3c2)NC(=O)N1CCCCCC(=O)O
InChIInChI=1S/C29H30N2O5/c1-20-26(28(34)36-19-21-10-4-2-5-11-21)27(24-16-15-22-12-7-8-13-23(22)18-24)30-29(35)31(20)17-9-3-6-14-25(32)33/h2,4-5,7-8,10-13,15-16,18,27H,3,6,9,14,17,19H2,1H3,(H,30,35)(H,32,33)
InChIKeyDUODGSPKMMYJMC-UHFFFAOYSA-N
MW486.57 g/mol
LogP5.57
Rot. Bonds10

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

6-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid (PubChem CID 5461606) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 6-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid.

Molecular Properties

Compound Name6-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid
PubChem CID5461606
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name6-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc3ccccc3c2)NC(=O)N1CCCCCC(=O)O
InChIInChI=1S/C29H30N2O5/c1-20-26(28(34)36-19-21-10-4-2-5-11-21)27(24-16-15-22-12-7-8-13-23(22)18-24)30-29(35)31(20)17-9-3-6-14-25(32)33/h2,4-5,7-8,10-13,15-16,18,27H,3,6,9,14,17,19H2,1H3,(H,30,35)(H,32,33)
InChIKeyDUODGSPKMMYJMC-UHFFFAOYSA-N
XLogP5.57
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.57
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-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid?
The IUPAC name of 6-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid (CID 5461606) is 6-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid.
What is the SMILES notation for 6-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid?
The canonical SMILES for 6-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid is CC1=C(C(=O)OCc2ccccc2)C(c2ccc3ccccc3c2)NC(=O)N1CCCCCC(=O)O.
What is the InChIKey of 6-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid?
The InChIKey is DUODGSPKMMYJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-20-26(28(34)36-19-21-10-4-2-5-11-21)27(24-16-15-22-12-7-8-13-23(22)18-24)30-29(35)31(20)17-9-3-6-14-25(32)33/h2,4-5,7-8,10-13,15-16,18,27H,3,6,9,14,17,19H2,1H3,(H,30,35)(H,32,33).
What are the key properties of 6-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid?
6-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid has a molecular weight of 486.57 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid is sourced from PubChem (CID 5461606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).