2-N-[3-(dimethylamino)phenyl]-6,7-dimethoxy-4-N-(4-morpholin-4-ylphenyl)quinazoline-2,4-diamine

C28H32N6O3 — CID 117079834

About 2-N-[3-(dimethylamino)phenyl]-6,7-dimethoxy-4-N-(4-morpholin-4-ylphenyl)quinazoline-2,4-diamine

2-N-[3-(dimethylamino)phenyl]-6,7-dimethoxy-4-N-(4-morpholin-4-ylphenyl)quinazoline-2,4-diamine (PubChem CID 117079834) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-N-[3-(dimethylamino)phenyl]-6,7-dimethoxy-4-N-(4-morpholin-4-ylphenyl)quinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[3-(dimethylamino)phenyl]-6,7-dimethoxy-4-N-(4-morpholin-4-ylphenyl)quinazoline-2,4-diamine
• PubChem CID: 117079834
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: 2-N-[3-(dimethylamino)phenyl]-6,7-dimethoxy-4-N-(4-morpholin-4-ylphenyl)quinazoline-2,4-diamine
• SMILES: COc1cc2nc(Nc3cccc(N(C)C)c3)nc(Nc3ccc(N4CCOCC4)cc3)c2cc1OC
• InChI: InChI=1S/C28H32N6O3/c1-33(2)22-7-5-6-20(16-22)30-28-31-24-18-26(36-4)25(35-3)17-23(24)27(32-28)29-19-8-10-21(11-9-19)34-12-14-37-15-13-34/h5-11,16-18H,12-15H2,1-4H3,(H2,29,30,31,32)
• InChIKey: XDIZZQBJTNMOTE-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 84.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(dimethylamino)phenyl]-6,7-dimethoxy-4-N-(4-morpholin-4-ylphenyl)quinazoline-2,4-diamine?

The IUPAC name of 2-N-[3-(dimethylamino)phenyl]-6,7-dimethoxy-4-N-(4-morpholin-4-ylphenyl)quinazoline-2,4-diamine (CID 117079834) is 2-N-[3-(dimethylamino)phenyl]-6,7-dimethoxy-4-N-(4-morpholin-4-ylphenyl)quinazoline-2,4-diamine.

What is the SMILES notation for 2-N-[3-(dimethylamino)phenyl]-6,7-dimethoxy-4-N-(4-morpholin-4-ylphenyl)quinazoline-2,4-diamine?

The canonical SMILES for 2-N-[3-(dimethylamino)phenyl]-6,7-dimethoxy-4-N-(4-morpholin-4-ylphenyl)quinazoline-2,4-diamine is COc1cc2nc(Nc3cccc(N(C)C)c3)nc(Nc3ccc(N4CCOCC4)cc3)c2cc1OC.

What is the InChIKey of 2-N-[3-(dimethylamino)phenyl]-6,7-dimethoxy-4-N-(4-morpholin-4-ylphenyl)quinazoline-2,4-diamine?

The InChIKey is XDIZZQBJTNMOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-33(2)22-7-5-6-20(16-22)30-28-31-24-18-26(36-4)25(35-3)17-23(24)27(32-28)29-19-8-10-21(11-9-19)34-12-14-37-15-13-34/h5-11,16-18H,12-15H2,1-4H3,(H2,29,30,31,32).

What are the key properties of 2-N-[3-(dimethylamino)phenyl]-6,7-dimethoxy-4-N-(4-morpholin-4-ylphenyl)quinazoline-2,4-diamine?

2-N-[3-(dimethylamino)phenyl]-6,7-dimethoxy-4-N-(4-morpholin-4-ylphenyl)quinazoline-2,4-diamine has a molecular weight of 500.60 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-(dimethylamino)phenyl]-6,7-dimethoxy-4-N-(4-morpholin-4-ylphenyl)quinazoline-2,4-diamine is sourced from PubChem (CID 117079834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).