1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea

C37H40N4O5 — CID 42723267

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea (PubChem CID 42723267) has the molecular formula C37H40N4O5 and a molecular weight of 620.75 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
• PubChem CID: 42723267
• Molecular Formula: C37H40N4O5
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.30
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
• SMILES: CCOc1ccc(-n2c(C(C)N(CCc3ccc(OC)c(OC)c3)C(=O)Nc3c(C)cccc3C)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C37H40N4O5/c1-7-46-29-18-16-28(17-19-29)41-35(38-31-14-9-8-13-30(31)36(41)42)26(4)40(37(43)39-34-24(2)11-10-12-25(34)3)22-21-27-15-20-32(44-5)33(23-27)45-6/h8-20,23,26H,7,21-22H2,1-6H3,(H,39,43)
• InChIKey: SZTCJHBHDWOVRX-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea (CID 42723267) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea.

What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea is CCOc1ccc(-n2c(C(C)N(CCc3ccc(OC)c(OC)c3)C(=O)Nc3c(C)cccc3C)nc3ccccc3c2=O)cc1.

What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?

The InChIKey is SZTCJHBHDWOVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O5/c1-7-46-29-18-16-28(17-19-29)41-35(38-31-14-9-8-13-30(31)36(41)42)26(4)40(37(43)39-34-24(2)11-10-12-25(34)3)22-21-27-15-20-32(44-5)33(23-27)45-6/h8-20,23,26H,7,21-22H2,1-6H3,(H,39,43).

What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea has a molecular weight of 620.75 g/mol, XLogP of 7.26, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]urea is sourced from PubChem (CID 42723267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).