1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea

C25H30N6O6 — CID 58738969

About 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea

1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea (PubChem CID 58738969) has the molecular formula C25H30N6O6 and a molecular weight of 510.55 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea.

Molecular Properties

• Compound Name: 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea
• PubChem CID: 58738969
• Molecular Formula: C25H30N6O6
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.22
• IUPAC Name: 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea
• SMILES: COc1cc2ncnc(Oc3ccc(NC(=O)NCCCN4CCCCC4)c([N+](=O)[O-])c3)c2cc1OC
• InChI: InChI=1S/C25H30N6O6/c1-35-22-14-18-20(15-23(22)36-2)27-16-28-24(18)37-17-7-8-19(21(13-17)31(33)34)29-25(32)26-9-6-12-30-10-4-3-5-11-30/h7-8,13-16H,3-6,9-12H2,1-2H3,(H2,26,29,32)
• InChIKey: RFOAMPMPYCXNEI-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 140.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea?

The IUPAC name of 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea (CID 58738969) is 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea.

What is the SMILES notation for 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea?

The canonical SMILES for 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea is COc1cc2ncnc(Oc3ccc(NC(=O)NCCCN4CCCCC4)c([N+](=O)[O-])c3)c2cc1OC.

What is the InChIKey of 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea?

The InChIKey is RFOAMPMPYCXNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O6/c1-35-22-14-18-20(15-23(22)36-2)27-16-28-24(18)37-17-7-8-19(21(13-17)31(33)34)29-25(32)26-9-6-12-30-10-4-3-5-11-30/h7-8,13-16H,3-6,9-12H2,1-2H3,(H2,26,29,32).

What are the key properties of 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea?

1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea has a molecular weight of 510.55 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea is sourced from PubChem (CID 58738969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).