3-(2,3-dichlorophenyl)-1-(3-methylbutyl)-1-[(1S)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]urea

C30H32Cl2N4O2 — CID 98422054

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

3-(2,3-dichlorophenyl)-1-(3-methylbutyl)-1-[(1S)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]urea (PubChem CID 98422054) has the molecular formula C30H32Cl2N4O2 and a molecular weight of 551.52 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-1-(3-methylbutyl)-1-[(1S)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]urea.

Molecular Properties

• Compound Name: 3-(2,3-dichlorophenyl)-1-(3-methylbutyl)-1-[(1S)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]urea
• PubChem CID: 98422054
• Molecular Formula: C30H32Cl2N4O2
• Molecular Weight: 551.52 g/mol
• Exact Mass: 550.19
• IUPAC Name: 3-(2,3-dichlorophenyl)-1-(3-methylbutyl)-1-[(1S)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]urea
• SMILES: CC[C@@H](c1nc2ccccc2c(=O)n1-c1ccc(C)cc1)N(CCC(C)C)C(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C30H32Cl2N4O2/c1-5-26(35(18-17-19(2)3)30(38)34-25-12-8-10-23(31)27(25)32)28-33-24-11-7-6-9-22(24)29(37)36(28)21-15-13-20(4)14-16-21/h6-16,19,26H,5,17-18H2,1-4H3,(H,34,38)/t26-/m0/s1
• InChIKey: QRUHZZGBZNHAKJ-SANMLTNESA-N
• XLogP: 8.03
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-(2,3-dichlorophenyl)-1-(3-methylbutyl)-1-[(1S)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]urea (CID 98422054) is 3-(2,3-dichlorophenyl)-1-(3-methylbutyl)-1-[(1S)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]urea.

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

The canonical SMILES for 3-(2,3-dichlorophenyl)-1-(3-methylbutyl)-1-[(1S)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]urea is CC[C@@H](c1nc2ccccc2c(=O)n1-c1ccc(C)cc1)N(CCC(C)C)C(=O)Nc1cccc(Cl)c1Cl.

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

The InChIKey is QRUHZZGBZNHAKJ-SANMLTNESA-N. The full InChI is InChI=1S/C30H32Cl2N4O2/c1-5-26(35(18-17-19(2)3)30(38)34-25-12-8-10-23(31)27(25)32)28-33-24-11-7-6-9-22(24)29(37)36(28)21-15-13-20(4)14-16-21/h6-16,19,26H,5,17-18H2,1-4H3,(H,34,38)/t26-/m0/s1.

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

3-(2,3-dichlorophenyl)-1-(3-methylbutyl)-1-[(1S)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]urea has a molecular weight of 551.52 g/mol, XLogP of 8.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dichlorophenyl)-1-(3-methylbutyl)-1-[(1S)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]urea is sourced from PubChem (CID 98422054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).