1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)urea

C37H40N4O3 — CID 4215387

About 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)urea

1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)urea (PubChem CID 4215387) has the molecular formula C37H40N4O3 and a molecular weight of 588.75 g/mol. Its IUPAC name is 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)urea
• PubChem CID: 4215387
• Molecular Formula: C37H40N4O3
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.31
• IUPAC Name: 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)urea
• SMILES: CCOc1ccc(-n2c(C(CC)N(CCc3ccccc3)C(=O)Nc3ccc(C(C)C)cc3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C37H40N4O3/c1-5-34(35-39-33-15-11-10-14-32(33)36(42)41(35)30-20-22-31(23-21-30)44-6-2)40(25-24-27-12-8-7-9-13-27)37(43)38-29-18-16-28(17-19-29)26(3)4/h7-23,26,34H,5-6,24-25H2,1-4H3,(H,38,43)
• InChIKey: DRFOHHMHDAYKJE-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)urea?

The IUPAC name of 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)urea (CID 4215387) is 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)urea.

What is the SMILES notation for 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)urea?

The canonical SMILES for 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)urea is CCOc1ccc(-n2c(C(CC)N(CCc3ccccc3)C(=O)Nc3ccc(C(C)C)cc3)nc3ccccc3c2=O)cc1.

What is the InChIKey of 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)urea?

The InChIKey is DRFOHHMHDAYKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O3/c1-5-34(35-39-33-15-11-10-14-32(33)36(42)41(35)30-20-22-31(23-21-30)44-6-2)40(25-24-27-12-8-7-9-13-27)37(43)38-29-18-16-28(17-19-29)26(3)4/h7-23,26,34H,5-6,24-25H2,1-4H3,(H,38,43).

What are the key properties of 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)urea?

1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)urea has a molecular weight of 588.75 g/mol, XLogP of 8.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 4215387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).