1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea

C31H32N6O4 — CID 58267810

About 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea (PubChem CID 58267810) has the molecular formula C31H32N6O4 and a molecular weight of 552.64 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea
• PubChem CID: 58267810
• Molecular Formula: C31H32N6O4
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.25
• IUPAC Name: 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea
• SMILES: CCOc1cc2c(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c3)ncnc2cc1OC
• InChI: InChI=1S/C31H32N6O4/c1-6-40-26-16-23-24(17-25(26)39-5)32-19-33-29(23)41-22-14-10-11-20(15-22)34-30(38)35-28-18-27(31(2,3)4)36-37(28)21-12-8-7-9-13-21/h7-19H,6H2,1-5H3,(H2,34,35,38)
• InChIKey: CFXLQGNDNMMFTG-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 112.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea?

The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea (CID 58267810) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea.

What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea?

The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea is CCOc1cc2c(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c3)ncnc2cc1OC.

What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea?

The InChIKey is CFXLQGNDNMMFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O4/c1-6-40-26-16-23-24(17-25(26)39-5)32-19-33-29(23)41-22-14-10-11-20(15-22)34-30(38)35-28-18-27(31(2,3)4)36-37(28)21-12-8-7-9-13-21/h7-19H,6H2,1-5H3,(H2,34,35,38).

What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea?

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea has a molecular weight of 552.64 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 58267810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).