N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-3-[(dimethylamino)methyl]-N-methylbenzamide

C28H40N6O3 — CID 10097792

IUPACN-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-3-[(dimethylamino)methyl]-N-methylbenzamide
SMILESCOc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CN(C)C)c3)nc(N)c2cc1OC
InChIInChI=1S/C28H40N6O3/c1-32(2)19-20-12-11-13-21(16-20)27(35)33(3)14-9-7-8-10-15-34(4)28-30-23-18-25(37-6)24(36-5)17-22(23)26(29)31-28/h11-13,16-18H,7-10,14-15,19H2,1-6H3,(H2,29,30,31)
InChIKeyJSMDVVKGKQQXSH-UHFFFAOYSA-N
MW508.67 g/mol
LogP4.06
Rot. Bonds13

About N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-3-[(dimethylamino)methyl]-N-methylbenzamide

N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-3-[(dimethylamino)methyl]-N-methylbenzamide (PubChem CID 10097792) has the molecular formula C28H40N6O3 and a molecular weight of 508.67 g/mol. Its IUPAC name is N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-3-[(dimethylamino)methyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-3-[(dimethylamino)methyl]-N-methylbenzamide
PubChem CID10097792
Molecular FormulaC28H40N6O3
Molecular Weight508.67 g/mol
Exact Mass508.32
IUPAC NameN-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-3-[(dimethylamino)methyl]-N-methylbenzamide
SMILESCOc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CN(C)C)c3)nc(N)c2cc1OC
InChIInChI=1S/C28H40N6O3/c1-32(2)19-20-12-11-13-21(16-20)27(35)33(3)14-9-7-8-10-15-34(4)28-30-23-18-25(37-6)24(36-5)17-22(23)26(29)31-28/h11-13,16-18H,7-10,14-15,19H2,1-6H3,(H2,29,30,31)
InChIKeyJSMDVVKGKQQXSH-UHFFFAOYSA-N
XLogP4.06
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-3-[(dimethylamino)methyl]-N-methylbenzamide?
The IUPAC name of N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-3-[(dimethylamino)methyl]-N-methylbenzamide (CID 10097792) is N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-3-[(dimethylamino)methyl]-N-methylbenzamide.
What is the SMILES notation for N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-3-[(dimethylamino)methyl]-N-methylbenzamide?
The canonical SMILES for N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-3-[(dimethylamino)methyl]-N-methylbenzamide is COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CN(C)C)c3)nc(N)c2cc1OC.
What is the InChIKey of N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-3-[(dimethylamino)methyl]-N-methylbenzamide?
The InChIKey is JSMDVVKGKQQXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O3/c1-32(2)19-20-12-11-13-21(16-20)27(35)33(3)14-9-7-8-10-15-34(4)28-30-23-18-25(37-6)24(36-5)17-22(23)26(29)31-28/h11-13,16-18H,7-10,14-15,19H2,1-6H3,(H2,29,30,31).
What are the key properties of N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-3-[(dimethylamino)methyl]-N-methylbenzamide?
N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-3-[(dimethylamino)methyl]-N-methylbenzamide has a molecular weight of 508.67 g/mol, XLogP of 4.06, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-3-[(dimethylamino)methyl]-N-methylbenzamide is sourced from PubChem (CID 10097792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).