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

C27H26N2O5 — CID 5461591

IUPAC4-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc3ccccc3c2)NC(=O)N1CCCC(=O)O
InChIInChI=1S/C27H26N2O5/c1-18-24(26(32)34-17-19-8-3-2-4-9-19)25(28-27(33)29(18)15-7-12-23(30)31)22-14-13-20-10-5-6-11-21(20)16-22/h2-6,8-11,13-14,16,25H,7,12,15,17H2,1H3,(H,28,33)(H,30,31)
InChIKeyULHASLWVNYLBCX-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.79
Rot. Bonds8

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

4-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid (PubChem CID 5461591) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 4-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid
PubChem CID5461591
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name4-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc3ccccc3c2)NC(=O)N1CCCC(=O)O
InChIInChI=1S/C27H26N2O5/c1-18-24(26(32)34-17-19-8-3-2-4-9-19)25(28-27(33)29(18)15-7-12-23(30)31)22-14-13-20-10-5-6-11-21(20)16-22/h2-6,8-11,13-14,16,25H,7,12,15,17H2,1H3,(H,28,33)(H,30,31)
InChIKeyULHASLWVNYLBCX-UHFFFAOYSA-N
XLogP4.79
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid?
The IUPAC name of 4-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid (CID 5461591) is 4-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid.
What is the SMILES notation for 4-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid?
The canonical SMILES for 4-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid is CC1=C(C(=O)OCc2ccccc2)C(c2ccc3ccccc3c2)NC(=O)N1CCCC(=O)O.
What is the InChIKey of 4-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid?
The InChIKey is ULHASLWVNYLBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-18-24(26(32)34-17-19-8-3-2-4-9-19)25(28-27(33)29(18)15-7-12-23(30)31)22-14-13-20-10-5-6-11-21(20)16-22/h2-6,8-11,13-14,16,25H,7,12,15,17H2,1H3,(H,28,33)(H,30,31).
What are the key properties of 4-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid?
4-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid has a molecular weight of 458.51 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid is sourced from PubChem (CID 5461591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).