3-(3-chlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea

C29H31ClN4O3 — CID 42717102

About 3-(3-chlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea

3-(3-chlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea (PubChem CID 42717102) has the molecular formula C29H31ClN4O3 and a molecular weight of 519.05 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea
• PubChem CID: 42717102
• Molecular Formula: C29H31ClN4O3
• Molecular Weight: 519.05 g/mol
• Exact Mass: 518.21
• IUPAC Name: 3-(3-chlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea
• SMILES: COc1ccc(-n2c(C(C)N(CCC(C)C)C(=O)Nc3cccc(Cl)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C29H31ClN4O3/c1-19(2)16-17-33(29(36)31-22-9-7-8-21(30)18-22)20(3)27-32-26-11-6-5-10-25(26)28(35)34(27)23-12-14-24(37-4)15-13-23/h5-15,18-20H,16-17H2,1-4H3,(H,31,36)
• InChIKey: OWSHPYZDMXHVLO-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.05
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea?

The IUPAC name of 3-(3-chlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea (CID 42717102) is 3-(3-chlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea.

What is the SMILES notation for 3-(3-chlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea?

The canonical SMILES for 3-(3-chlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea is COc1ccc(-n2c(C(C)N(CCC(C)C)C(=O)Nc3cccc(Cl)c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of 3-(3-chlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea?

The InChIKey is OWSHPYZDMXHVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O3/c1-19(2)16-17-33(29(36)31-22-9-7-8-21(30)18-22)20(3)27-32-26-11-6-5-10-25(26)28(35)34(27)23-12-14-24(37-4)15-13-23/h5-15,18-20H,16-17H2,1-4H3,(H,31,36).

What are the key properties of 3-(3-chlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea?

3-(3-chlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea has a molecular weight of 519.05 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea is sourced from PubChem (CID 42717102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).