2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-1-(3-methylphenyl)guanidine

C27H35N7O4 — CID 11179960

About 2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-1-(3-methylphenyl)guanidine

2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-1-(3-methylphenyl)guanidine (PubChem CID 11179960) has the molecular formula C27H35N7O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-1-(3-methylphenyl)guanidine.

Molecular Properties

• Compound Name: 2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-1-(3-methylphenyl)guanidine
• PubChem CID: 11179960
• Molecular Formula: C27H35N7O4
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.28
• IUPAC Name: 2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-1-(3-methylphenyl)guanidine
• SMILES: COc1cc2nc(N3CCOCC3)nc(/N=C(\N)Nc3cccc(C)c3)c2cc1OCCN1CCOCC1
• InChI: InChI=1S/C27H35N7O4/c1-19-4-3-5-20(16-19)29-26(28)31-25-21-17-24(38-15-8-33-6-11-36-12-7-33)23(35-2)18-22(21)30-27(32-25)34-9-13-37-14-10-34/h3-5,16-18H,6-15H2,1-2H3,(H3,28,29,30,31,32)
• InChIKey: WJZLXOBLUXFNQI-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 119.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-1-(3-methylphenyl)guanidine?

The IUPAC name of 2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-1-(3-methylphenyl)guanidine (CID 11179960) is 2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-1-(3-methylphenyl)guanidine.

What is the SMILES notation for 2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-1-(3-methylphenyl)guanidine?

The canonical SMILES for 2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-1-(3-methylphenyl)guanidine is COc1cc2nc(N3CCOCC3)nc(/N=C(\N)Nc3cccc(C)c3)c2cc1OCCN1CCOCC1.

What is the InChIKey of 2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-1-(3-methylphenyl)guanidine?

The InChIKey is WJZLXOBLUXFNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O4/c1-19-4-3-5-20(16-19)29-26(28)31-25-21-17-24(38-15-8-33-6-11-36-12-7-33)23(35-2)18-22(21)30-27(32-25)34-9-13-37-14-10-34/h3-5,16-18H,6-15H2,1-2H3,(H3,28,29,30,31,32).

What are the key properties of 2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-1-(3-methylphenyl)guanidine?

2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-1-(3-methylphenyl)guanidine has a molecular weight of 521.62 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-1-(3-methylphenyl)guanidine is sourced from PubChem (CID 11179960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).