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

C29H30Cl2N4O3 — CID 3366105

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

3-(2,3-dichlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea (PubChem CID 3366105) has the molecular formula C29H30Cl2N4O3 and a molecular weight of 553.49 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea.

Molecular Properties

• Compound Name: 3-(2,3-dichlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea
• PubChem CID: 3366105
• Molecular Formula: C29H30Cl2N4O3
• Molecular Weight: 553.49 g/mol
• Exact Mass: 552.17
• IUPAC Name: 3-(2,3-dichlorophenyl)-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)c3Cl)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C29H30Cl2N4O3/c1-18(2)16-17-34(29(37)33-25-11-7-9-23(30)26(25)31)19(3)27-32-24-10-6-5-8-22(24)28(36)35(27)20-12-14-21(38-4)15-13-20/h5-15,18-19H,16-17H2,1-4H3,(H,33,37)
• InChIKey: RGPIMRZQHPAYHT-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(2,3-dichlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea (CID 3366105) is 3-(2,3-dichlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea.

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

The canonical SMILES for 3-(2,3-dichlorophenyl)-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)c3Cl)nc3ccccc3c2=O)cc1.

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

The InChIKey is RGPIMRZQHPAYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N4O3/c1-18(2)16-17-34(29(37)33-25-11-7-9-23(30)26(25)31)19(3)27-32-24-10-6-5-8-22(24)28(36)35(27)20-12-14-21(38-4)15-13-20/h5-15,18-19H,16-17H2,1-4H3,(H,33,37).

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

3-(2,3-dichlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea has a molecular weight of 553.49 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dichlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea is sourced from PubChem (CID 3366105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).