N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-4-(chloromethyl)-N-methylbenzamide

C26H34ClN5O3 — CID 10743978

IUPACN-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-4-(chloromethyl)-N-methylbenzamide
SMILESCOc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CCl)cc3)nc(N)c2cc1OC
InChIInChI=1S/C26H34ClN5O3/c1-31(25(33)19-11-9-18(17-27)10-12-19)13-7-5-6-8-14-32(2)26-29-21-16-23(35-4)22(34-3)15-20(21)24(28)30-26/h9-12,15-16H,5-8,13-14,17H2,1-4H3,(H2,28,29,30)
InChIKeyUIQGXHPFAXTQFN-UHFFFAOYSA-N
MW500.04 g/mol
LogP4.74
Rot. Bonds12

About N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-4-(chloromethyl)-N-methylbenzamide

N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-4-(chloromethyl)-N-methylbenzamide (PubChem CID 10743978) has the molecular formula C26H34ClN5O3 and a molecular weight of 500.04 g/mol. Its IUPAC name is N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-4-(chloromethyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-4-(chloromethyl)-N-methylbenzamide
PubChem CID10743978
Molecular FormulaC26H34ClN5O3
Molecular Weight500.04 g/mol
Exact Mass499.24
IUPAC NameN-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-4-(chloromethyl)-N-methylbenzamide
SMILESCOc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CCl)cc3)nc(N)c2cc1OC
InChIInChI=1S/C26H34ClN5O3/c1-31(25(33)19-11-9-18(17-27)10-12-19)13-7-5-6-8-14-32(2)26-29-21-16-23(35-4)22(34-3)15-20(21)24(28)30-26/h9-12,15-16H,5-8,13-14,17H2,1-4H3,(H2,28,29,30)
InChIKeyUIQGXHPFAXTQFN-UHFFFAOYSA-N
XLogP4.74
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.04
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-4-(chloromethyl)-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-4-(chloromethyl)-N-methylbenzamide?
The IUPAC name of N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-4-(chloromethyl)-N-methylbenzamide (CID 10743978) is N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-4-(chloromethyl)-N-methylbenzamide.
What is the SMILES notation for N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-4-(chloromethyl)-N-methylbenzamide?
The canonical SMILES for N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-4-(chloromethyl)-N-methylbenzamide is COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CCl)cc3)nc(N)c2cc1OC.
What is the InChIKey of N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-4-(chloromethyl)-N-methylbenzamide?
The InChIKey is UIQGXHPFAXTQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O3/c1-31(25(33)19-11-9-18(17-27)10-12-19)13-7-5-6-8-14-32(2)26-29-21-16-23(35-4)22(34-3)15-20(21)24(28)30-26/h9-12,15-16H,5-8,13-14,17H2,1-4H3,(H2,28,29,30).
What are the key properties of N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-4-(chloromethyl)-N-methylbenzamide?
N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-4-(chloromethyl)-N-methylbenzamide has a molecular weight of 500.04 g/mol, XLogP of 4.74, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-4-(chloromethyl)-N-methylbenzamide is sourced from PubChem (CID 10743978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).