(3-aminophenyl)methyl 4-(4-methoxyphenyl)-6-[2-(2-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C28H29N3O5 — CID 89204368

About (3-aminophenyl)methyl 4-(4-methoxyphenyl)-6-[2-(2-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

(3-aminophenyl)methyl 4-(4-methoxyphenyl)-6-[2-(2-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 89204368) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is (3-aminophenyl)methyl 4-(4-methoxyphenyl)-6-[2-(2-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: (3-aminophenyl)methyl 4-(4-methoxyphenyl)-6-[2-(2-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 89204368
• Molecular Formula: C28H29N3O5
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.21
• IUPAC Name: (3-aminophenyl)methyl 4-(4-methoxyphenyl)-6-[2-(2-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COc1ccc(C2NC(=O)NC(CCc3ccccc3OC)=C2C(=O)OCc2cccc(N)c2)cc1
• InChI: InChI=1S/C28H29N3O5/c1-34-22-13-10-20(11-14-22)26-25(27(32)36-17-18-6-5-8-21(29)16-18)23(30-28(33)31-26)15-12-19-7-3-4-9-24(19)35-2/h3-11,13-14,16,26H,12,15,17,29H2,1-2H3,(H2,30,31,33)
• InChIKey: KUUWTBXNNISCET-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 111.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)methyl 4-(4-methoxyphenyl)-6-[2-(2-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of (3-aminophenyl)methyl 4-(4-methoxyphenyl)-6-[2-(2-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 89204368) is (3-aminophenyl)methyl 4-(4-methoxyphenyl)-6-[2-(2-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for (3-aminophenyl)methyl 4-(4-methoxyphenyl)-6-[2-(2-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for (3-aminophenyl)methyl 4-(4-methoxyphenyl)-6-[2-(2-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(C2NC(=O)NC(CCc3ccccc3OC)=C2C(=O)OCc2cccc(N)c2)cc1.

What is the InChIKey of (3-aminophenyl)methyl 4-(4-methoxyphenyl)-6-[2-(2-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is KUUWTBXNNISCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-34-22-13-10-20(11-14-22)26-25(27(32)36-17-18-6-5-8-21(29)16-18)23(30-28(33)31-26)15-12-19-7-3-4-9-24(19)35-2/h3-11,13-14,16,26H,12,15,17,29H2,1-2H3,(H2,30,31,33).

What are the key properties of (3-aminophenyl)methyl 4-(4-methoxyphenyl)-6-[2-(2-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

(3-aminophenyl)methyl 4-(4-methoxyphenyl)-6-[2-(2-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 487.56 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-aminophenyl)methyl 4-(4-methoxyphenyl)-6-[2-(2-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 89204368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).