1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-[2,6-di(propan-2-yl)phenyl]urea

C37H39ClN4O2 — CID 42715818

About 1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 42715818) has the molecular formula C37H39ClN4O2 and a molecular weight of 607.20 g/mol. Its IUPAC name is 1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-[2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 42715818
• Molecular Formula: C37H39ClN4O2
• Molecular Weight: 607.20 g/mol
• Exact Mass: 606.28
• IUPAC Name: 1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-[2,6-di(propan-2-yl)phenyl]urea
• SMILES: CCC(c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)Nc1c(C(C)C)cccc1C(C)C
• InChI: InChI=1S/C37H39ClN4O2/c1-6-33(35-39-32-18-11-10-15-31(32)36(43)42(35)28-21-19-27(38)20-22-28)41(23-26-13-8-7-9-14-26)37(44)40-34-29(24(2)3)16-12-17-30(34)25(4)5/h7-22,24-25,33H,6,23H2,1-5H3,(H,40,44)
• InChIKey: HQQBGDKXMKXOEE-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.20
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-[2,6-di(propan-2-yl)phenyl]urea?

The IUPAC name of 1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 42715818) is 1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

What is the SMILES notation for 1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-[2,6-di(propan-2-yl)phenyl]urea?

The canonical SMILES for 1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-[2,6-di(propan-2-yl)phenyl]urea is CCC(c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)Nc1c(C(C)C)cccc1C(C)C.

What is the InChIKey of 1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-[2,6-di(propan-2-yl)phenyl]urea?

The InChIKey is HQQBGDKXMKXOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClN4O2/c1-6-33(35-39-32-18-11-10-15-31(32)36(43)42(35)28-21-19-27(38)20-22-28)41(23-26-13-8-7-9-14-26)37(44)40-34-29(24(2)3)16-12-17-30(34)25(4)5/h7-22,24-25,33H,6,23H2,1-5H3,(H,40,44).

What are the key properties of 1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-[2,6-di(propan-2-yl)phenyl]urea?

1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 607.20 g/mol, XLogP of 9.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 42715818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).