N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-amine

C18H17N3O4 — CID 1490272

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(NCc3ccc4c(c3)OCO4)c2cc1OC
InChIInChI=1S/C18H17N3O4/c1-22-15-6-12-13(7-16(15)23-2)20-9-21-18(12)19-8-11-3-4-14-17(5-11)25-10-24-14/h3-7,9H,8,10H2,1-2H3,(H,19,20,21)
InChIKeyKKKDUDNNZMEMBD-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.99
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-amine (PubChem CID 1490272) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-amine
PubChem CID1490272
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(NCc3ccc4c(c3)OCO4)c2cc1OC
InChIInChI=1S/C18H17N3O4/c1-22-15-6-12-13(7-16(15)23-2)20-9-21-18(12)19-8-11-3-4-14-17(5-11)25-10-24-14/h3-7,9H,8,10H2,1-2H3,(H,19,20,21)
InChIKeyKKKDUDNNZMEMBD-UHFFFAOYSA-N
XLogP2.99
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-amine (CID 1490272) is N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-amine is COc1cc2ncnc(NCc3ccc4c(c3)OCO4)c2cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-amine?
The InChIKey is KKKDUDNNZMEMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-22-15-6-12-13(7-16(15)23-2)20-9-21-18(12)19-8-11-3-4-14-17(5-11)25-10-24-14/h3-7,9H,8,10H2,1-2H3,(H,19,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-amine has a molecular weight of 339.35 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-amine is sourced from PubChem (CID 1490272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).