N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]propyl]-N-methylbenzamide;hydrochloride

C21H26ClN5O3 — CID 3049725

IUPACN-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]propyl]-N-methylbenzamide;hydrochloride
SMILESCOc1cc2nc(NCCCN(C)C(=O)c3ccccc3)nc(N)c2cc1OC.Cl
InChIInChI=1S/C21H25N5O3.ClH/c1-26(20(27)14-8-5-4-6-9-14)11-7-10-23-21-24-16-13-18(29-3)17(28-2)12-15(16)19(22)25-21;/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H3,22,23,24,25);1H
InChIKeySVJOCNOCOGVSBL-UHFFFAOYSA-N
MW431.92 g/mol
LogP3.23
Rot. Bonds8

About N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]propyl]-N-methylbenzamide;hydrochloride

N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]propyl]-N-methylbenzamide;hydrochloride (PubChem CID 3049725) has the molecular formula C21H26ClN5O3 and a molecular weight of 431.92 g/mol. Its IUPAC name is N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]propyl]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]propyl]-N-methylbenzamide;hydrochloride
PubChem CID3049725
Molecular FormulaC21H26ClN5O3
Molecular Weight431.92 g/mol
Exact Mass431.17
IUPAC NameN-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]propyl]-N-methylbenzamide;hydrochloride
SMILESCOc1cc2nc(NCCCN(C)C(=O)c3ccccc3)nc(N)c2cc1OC.Cl
InChIInChI=1S/C21H25N5O3.ClH/c1-26(20(27)14-8-5-4-6-9-14)11-7-10-23-21-24-16-13-18(29-3)17(28-2)12-15(16)19(22)25-21;/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H3,22,23,24,25);1H
InChIKeySVJOCNOCOGVSBL-UHFFFAOYSA-N
XLogP3.23
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-(trideuteriomethyl)amino]propyl]-6,7-dimethoxyquinazoline-2,4-diamine
CID 169437840
N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide
CID 135134604
N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-3-[[6-[6-[6-[[3-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl-methylcarbamoyl]phenyl]methylamino]hexylamino]hexylamino]hexylamino]methyl]-N-methylbenzamide
CID 10260816
2-N-[6-[2-[2-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]hexylamino]ethyldisulfanyl]ethylamino]hexyl]-6,7-dimethoxyquinazoline-2,4-diamine
CID 10010336
N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 12919466
2-N-(2-aminoethyl)-6,7-dimethoxyquinazoline-2,4-diamine;2-chloro-6,7-dimethoxyquinazolin-4-amine;ethane-1,2-diamine
CID 158035672
N-methyl-N-[3-(4-methylanilino)propyl]benzamide
CID 14872050
3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-(pyridin-2-ylmethyl)amino]propan-1-ol
CID 100642766
N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazole-2-carboxamide
CID 135134761
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylbenzamide
CID 42743625
methyl N-[2-[[4-(3,4-dimethoxy-N-methylanilino)quinazolin-2-yl]amino]ethyl]carbamate
CID 59237301
6,7-dimethoxy-2-N-[2-(2-methoxyphenoxy)ethyl]-2-N-methylquinazoline-2,4-diamine;hydrochloride
CID 45054366

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]propyl]-N-methylbenzamide;hydrochloride?
The IUPAC name of N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]propyl]-N-methylbenzamide;hydrochloride (CID 3049725) is N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]propyl]-N-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]propyl]-N-methylbenzamide;hydrochloride?
The canonical SMILES for N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]propyl]-N-methylbenzamide;hydrochloride is COc1cc2nc(NCCCN(C)C(=O)c3ccccc3)nc(N)c2cc1OC.Cl.
What is the InChIKey of N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]propyl]-N-methylbenzamide;hydrochloride?
The InChIKey is SVJOCNOCOGVSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3.ClH/c1-26(20(27)14-8-5-4-6-9-14)11-7-10-23-21-24-16-13-18(29-3)17(28-2)12-15(16)19(22)25-21;/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H3,22,23,24,25);1H.
What are the key properties of N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]propyl]-N-methylbenzamide;hydrochloride?
N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]propyl]-N-methylbenzamide;hydrochloride has a molecular weight of 431.92 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]propyl]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 3049725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).