N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C27H35N5O5 — CID 10767981

About N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 10767981) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 10767981
• Molecular Formula: C27H35N5O5
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.26
• IUPAC Name: N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1cc2nc(N(C)CCCCCCN(C)C(=O)C3COc4ccccc4O3)nc(N)c2cc1OC
• InChI: InChI=1S/C27H35N5O5/c1-31(26(33)24-17-36-20-11-7-8-12-21(20)37-24)13-9-5-6-10-14-32(2)27-29-19-16-23(35-4)22(34-3)15-18(19)25(28)30-27/h7-8,11-12,15-16,24H,5-6,9-10,13-14,17H2,1-4H3,(H2,28,29,30)
• InChIKey: NXJYLDGTQWINTD-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 112.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 10767981) is N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1cc2nc(N(C)CCCCCCN(C)C(=O)C3COc4ccccc4O3)nc(N)c2cc1OC.

What is the InChIKey of N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is NXJYLDGTQWINTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O5/c1-31(26(33)24-17-36-20-11-7-8-12-21(20)37-24)13-9-5-6-10-14-32(2)27-29-19-16-23(35-4)22(34-3)15-18(19)25(28)30-27/h7-8,11-12,15-16,24H,5-6,9-10,13-14,17H2,1-4H3,(H2,28,29,30).

What are the key properties of N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 3.52, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 10767981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).