5-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]phenyl]-2-methoxybenzoic acid

C36H44N2O4 — CID 174324465

About 5-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]phenyl]-2-methoxybenzoic acid

5-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]phenyl]-2-methoxybenzoic acid (PubChem CID 174324465) has the molecular formula C36H44N2O4 and a molecular weight of 568.76 g/mol. Its IUPAC name is 5-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]phenyl]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 5-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]phenyl]-2-methoxybenzoic acid
• PubChem CID: 174324465
• Molecular Formula: C36H44N2O4
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.33
• IUPAC Name: 5-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]phenyl]-2-methoxybenzoic acid
• SMILES: CCN1C(=O)CC(CCCc2ccc(C(C)(C)C)cc2)N=C1CCCc1cccc(-c2ccc(OC)c(C(=O)O)c2)c1
• InChI: InChI=1S/C36H44N2O4/c1-6-38-33(37-30(24-34(38)39)14-8-10-25-16-19-29(20-17-25)36(2,3)4)15-9-12-26-11-7-13-27(22-26)28-18-21-32(42-5)31(23-28)35(40)41/h7,11,13,16-23,30H,6,8-10,12,14-15,24H2,1-5H3,(H,40,41)
• InChIKey: OLDNSVOJYVXQAQ-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]phenyl]-2-methoxybenzoic acid?

The IUPAC name of 5-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]phenyl]-2-methoxybenzoic acid (CID 174324465) is 5-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]phenyl]-2-methoxybenzoic acid.

What is the SMILES notation for 5-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]phenyl]-2-methoxybenzoic acid?

The canonical SMILES for 5-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]phenyl]-2-methoxybenzoic acid is CCN1C(=O)CC(CCCc2ccc(C(C)(C)C)cc2)N=C1CCCc1cccc(-c2ccc(OC)c(C(=O)O)c2)c1.

What is the InChIKey of 5-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]phenyl]-2-methoxybenzoic acid?

The InChIKey is OLDNSVOJYVXQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O4/c1-6-38-33(37-30(24-34(38)39)14-8-10-25-16-19-29(20-17-25)36(2,3)4)15-9-12-26-11-7-13-27(22-26)28-18-21-32(42-5)31(23-28)35(40)41/h7,11,13,16-23,30H,6,8-10,12,14-15,24H2,1-5H3,(H,40,41).

What are the key properties of 5-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]phenyl]-2-methoxybenzoic acid?

5-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]phenyl]-2-methoxybenzoic acid has a molecular weight of 568.76 g/mol, XLogP of 7.72, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]phenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 174324465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).