1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(2-methylphenyl)urea

C27H36N4O3 — CID 42717550

About 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(2-methylphenyl)urea

1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(2-methylphenyl)urea (PubChem CID 42717550) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(2-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(2-methylphenyl)urea
• PubChem CID: 42717550
• Molecular Formula: C27H36N4O3
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.28
• IUPAC Name: 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(2-methylphenyl)urea
• SMILES: CCC(c1nc2ccccc2c(=O)n1CCOC)N(CCC(C)C)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C27H36N4O3/c1-6-24(25-28-23-14-10-8-12-21(23)26(32)31(25)17-18-34-5)30(16-15-19(2)3)27(33)29-22-13-9-7-11-20(22)4/h7-14,19,24H,6,15-18H2,1-5H3,(H,29,33)
• InChIKey: CNLFDBGFGACHBB-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(2-methylphenyl)urea?

The IUPAC name of 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(2-methylphenyl)urea (CID 42717550) is 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(2-methylphenyl)urea.

What is the SMILES notation for 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(2-methylphenyl)urea?

The canonical SMILES for 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(2-methylphenyl)urea is CCC(c1nc2ccccc2c(=O)n1CCOC)N(CCC(C)C)C(=O)Nc1ccccc1C.

What is the InChIKey of 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(2-methylphenyl)urea?

The InChIKey is CNLFDBGFGACHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-6-24(25-28-23-14-10-8-12-21(23)26(32)31(25)17-18-34-5)30(16-15-19(2)3)27(33)29-22-13-9-7-11-20(22)4/h7-14,19,24H,6,15-18H2,1-5H3,(H,29,33).

What are the key properties of 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(2-methylphenyl)urea?

1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(2-methylphenyl)urea has a molecular weight of 464.61 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(2-methylphenyl)urea is sourced from PubChem (CID 42717550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).