2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine

C21H16N4O2 — CID 3235035

IUPAC2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine
SMILESc1cncc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1
InChIInChI=1S/C21H16N4O2/c1-2-6-17-16(5-1)21(23-12-14-4-3-9-22-11-14)25-20(24-17)15-7-8-18-19(10-15)27-13-26-18/h1-11H,12-13H2,(H,23,24,25)
InChIKeyXYRSIIPMFTZWDA-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.03
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine

2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine (PubChem CID 3235035) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine
PubChem CID3235035
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine
SMILESc1cncc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1
InChIInChI=1S/C21H16N4O2/c1-2-6-17-16(5-1)21(23-12-14-4-3-9-22-11-14)25-20(24-17)15-7-8-18-19(10-15)27-13-26-18/h1-11H,12-13H2,(H,23,24,25)
InChIKeyXYRSIIPMFTZWDA-UHFFFAOYSA-N
XLogP4.03
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine (CID 3235035) is 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine is c1cncc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine?
The InChIKey is XYRSIIPMFTZWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-2-6-17-16(5-1)21(23-12-14-4-3-9-22-11-14)25-20(24-17)15-7-8-18-19(10-15)27-13-26-18/h1-11H,12-13H2,(H,23,24,25).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine?
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine has a molecular weight of 356.39 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine is sourced from PubChem (CID 3235035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).