2-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine

C23H19N3O2 — CID 3233727

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine
SMILESCc1cccc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1
InChIInChI=1S/C23H19N3O2/c1-15-5-4-6-16(11-15)13-24-23-18-7-2-3-8-19(18)25-22(26-23)17-9-10-20-21(12-17)28-14-27-20/h2-12H,13-14H2,1H3,(H,24,25,26)
InChIKeyOMQJAHMFLUOLBT-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.95
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine

2-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine (PubChem CID 3233727) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine
PubChem CID3233727
Molecular FormulaC23H19N3O2
Molecular Weight369.42 g/mol
Exact Mass369.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine
SMILESCc1cccc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1
InChIInChI=1S/C23H19N3O2/c1-15-5-4-6-16(11-15)13-24-23-18-7-2-3-8-19(18)25-22(26-23)17-9-10-20-21(12-17)28-14-27-20/h2-12H,13-14H2,1H3,(H,24,25,26)
InChIKeyOMQJAHMFLUOLBT-UHFFFAOYSA-N
XLogP4.95
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine (CID 3233727) is 2-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine is Cc1cccc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine?
The InChIKey is OMQJAHMFLUOLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2/c1-15-5-4-6-16(11-15)13-24-23-18-7-2-3-8-19(18)25-22(26-23)17-9-10-20-21(12-17)28-14-27-20/h2-12H,13-14H2,1H3,(H,24,25,26).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine?
2-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine has a molecular weight of 369.42 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine is sourced from PubChem (CID 3233727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).