6-(1,3-benzodioxol-5-yl)-N-(oxolan-3-ylmethyl)quinazolin-4-amine

C20H19N3O3 — CID 46916178

IUPAC6-(1,3-benzodioxol-5-yl)-N-(oxolan-3-ylmethyl)quinazolin-4-amine
SMILESc1nc(NCC2CCOC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIInChI=1S/C20H19N3O3/c1-3-17-16(20(23-11-22-17)21-9-13-5-6-24-10-13)7-14(1)15-2-4-18-19(8-15)26-12-25-18/h1-4,7-8,11,13H,5-6,9-10,12H2,(H,21,22,23)
InChIKeyADJWQFUAOONPHD-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.47
Rot. Bonds4

About 6-(1,3-benzodioxol-5-yl)-N-(oxolan-3-ylmethyl)quinazolin-4-amine

6-(1,3-benzodioxol-5-yl)-N-(oxolan-3-ylmethyl)quinazolin-4-amine (PubChem CID 46916178) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-(oxolan-3-ylmethyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-(oxolan-3-ylmethyl)quinazolin-4-amine
PubChem CID46916178
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-(oxolan-3-ylmethyl)quinazolin-4-amine
SMILESc1nc(NCC2CCOC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIInChI=1S/C20H19N3O3/c1-3-17-16(20(23-11-22-17)21-9-13-5-6-24-10-13)7-14(1)15-2-4-18-19(8-15)26-12-25-18/h1-4,7-8,11,13H,5-6,9-10,12H2,(H,21,22,23)
InChIKeyADJWQFUAOONPHD-UHFFFAOYSA-N
XLogP3.47
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(oxolan-3-ylmethyl)quinazolin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(oxolan-3-ylmethyl)quinazolin-4-amine (CID 46916178) is 6-(1,3-benzodioxol-5-yl)-N-(oxolan-3-ylmethyl)quinazolin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-(oxolan-3-ylmethyl)quinazolin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-(oxolan-3-ylmethyl)quinazolin-4-amine is c1nc(NCC2CCOC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-(oxolan-3-ylmethyl)quinazolin-4-amine?
The InChIKey is ADJWQFUAOONPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-3-17-16(20(23-11-22-17)21-9-13-5-6-24-10-13)7-14(1)15-2-4-18-19(8-15)26-12-25-18/h1-4,7-8,11,13H,5-6,9-10,12H2,(H,21,22,23).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-(oxolan-3-ylmethyl)quinazolin-4-amine?
6-(1,3-benzodioxol-5-yl)-N-(oxolan-3-ylmethyl)quinazolin-4-amine has a molecular weight of 349.39 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-(oxolan-3-ylmethyl)quinazolin-4-amine is sourced from PubChem (CID 46916178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).