9-methoxy-6,6-dimethyl-N-[3-[2-(propan-2-ylamino)ethoxy]phenyl]-5H-benzo[h]quinazolin-2-amine

C26H32N4O2 — CID 57162990

About 9-methoxy-6,6-dimethyl-N-[3-[2-(propan-2-ylamino)ethoxy]phenyl]-5H-benzo[h]quinazolin-2-amine

9-methoxy-6,6-dimethyl-N-[3-[2-(propan-2-ylamino)ethoxy]phenyl]-5H-benzo[h]quinazolin-2-amine (PubChem CID 57162990) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 9-methoxy-6,6-dimethyl-N-[3-[2-(propan-2-ylamino)ethoxy]phenyl]-5H-benzo[h]quinazolin-2-amine.

Molecular Properties

• Compound Name: 9-methoxy-6,6-dimethyl-N-[3-[2-(propan-2-ylamino)ethoxy]phenyl]-5H-benzo[h]quinazolin-2-amine
• PubChem CID: 57162990
• Molecular Formula: C26H32N4O2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.25
• IUPAC Name: 9-methoxy-6,6-dimethyl-N-[3-[2-(propan-2-ylamino)ethoxy]phenyl]-5H-benzo[h]quinazolin-2-amine
• SMILES: COc1ccc2c(c1)-c1nc(Nc3cccc(OCCNC(C)C)c3)ncc1CC2(C)C
• InChI: InChI=1S/C26H32N4O2/c1-17(2)27-11-12-32-21-8-6-7-19(13-21)29-25-28-16-18-15-26(3,4)23-10-9-20(31-5)14-22(23)24(18)30-25/h6-10,13-14,16-17,27H,11-12,15H2,1-5H3,(H,28,29,30)
• InChIKey: GOEWBBRRIDFKKP-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 68.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-6,6-dimethyl-N-[3-[2-(propan-2-ylamino)ethoxy]phenyl]-5H-benzo[h]quinazolin-2-amine?

The IUPAC name of 9-methoxy-6,6-dimethyl-N-[3-[2-(propan-2-ylamino)ethoxy]phenyl]-5H-benzo[h]quinazolin-2-amine (CID 57162990) is 9-methoxy-6,6-dimethyl-N-[3-[2-(propan-2-ylamino)ethoxy]phenyl]-5H-benzo[h]quinazolin-2-amine.

What is the SMILES notation for 9-methoxy-6,6-dimethyl-N-[3-[2-(propan-2-ylamino)ethoxy]phenyl]-5H-benzo[h]quinazolin-2-amine?

The canonical SMILES for 9-methoxy-6,6-dimethyl-N-[3-[2-(propan-2-ylamino)ethoxy]phenyl]-5H-benzo[h]quinazolin-2-amine is COc1ccc2c(c1)-c1nc(Nc3cccc(OCCNC(C)C)c3)ncc1CC2(C)C.

What is the InChIKey of 9-methoxy-6,6-dimethyl-N-[3-[2-(propan-2-ylamino)ethoxy]phenyl]-5H-benzo[h]quinazolin-2-amine?

The InChIKey is GOEWBBRRIDFKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-17(2)27-11-12-32-21-8-6-7-19(13-21)29-25-28-16-18-15-26(3,4)23-10-9-20(31-5)14-22(23)24(18)30-25/h6-10,13-14,16-17,27H,11-12,15H2,1-5H3,(H,28,29,30).

What are the key properties of 9-methoxy-6,6-dimethyl-N-[3-[2-(propan-2-ylamino)ethoxy]phenyl]-5H-benzo[h]quinazolin-2-amine?

9-methoxy-6,6-dimethyl-N-[3-[2-(propan-2-ylamino)ethoxy]phenyl]-5H-benzo[h]quinazolin-2-amine has a molecular weight of 432.57 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-methoxy-6,6-dimethyl-N-[3-[2-(propan-2-ylamino)ethoxy]phenyl]-5H-benzo[h]quinazolin-2-amine is sourced from PubChem (CID 57162990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).