N-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-amine

C17H15N3O3 — CID 1713

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-amine
SMILESCOc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C17H15N3O3/c1-21-12-3-4-14-13(7-12)17(20-9-19-14)18-8-11-2-5-15-16(6-11)23-10-22-15/h2-7,9H,8,10H2,1H3,(H,18,19,20)
InChIKeyGZQGUYVURISNFJ-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.98
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-amine (PubChem CID 1713) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-amine
PubChem CID1713
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-amine
SMILESCOc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C17H15N3O3/c1-21-12-3-4-14-13(7-12)17(20-9-19-14)18-8-11-2-5-15-16(6-11)23-10-22-15/h2-7,9H,8,10H2,1H3,(H,18,19,20)
InChIKeyGZQGUYVURISNFJ-UHFFFAOYSA-N
XLogP2.98
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Erlotinib
CID 176870
Erlotinib Hydrochloride
CID 176871
N-(3-Chlorophenyl)-6,7-dimethoxy-4-quinazolinamine
CID 2051
Icotinib
CID 22024915
PD-153035
CID 4705
2-(1-Piperazinyl)-4-amino-6,7-dimethoxyquinazoline
CID 616267
N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine hydrochloride
CID 3035187
Whi-p131
CID 3794
6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
CID 6926621
6,7-dimethoxy-N-phenylquinazolin-4-amine
CID 3798
N-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 1474852
N-(3-Iodophyenyl)-6,7-dimethoxyoxy-4-quinazolina
CID 5328201

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-amine (CID 1713) is N-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-amine is COc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-amine?
The InChIKey is GZQGUYVURISNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-21-12-3-4-14-13(7-12)17(20-9-19-14)18-8-11-2-5-15-16(6-11)23-10-22-15/h2-7,9H,8,10H2,1H3,(H,18,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-amine has a molecular weight of 309.33 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 1713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).