6-(1,3-benzodioxol-5-yl)-N-methylquinazolin-4-amine

C16H13N3O2 — CID 3233354

IUPAC6-(1,3-benzodioxol-5-yl)-N-methylquinazolin-4-amine
SMILESCNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C16H13N3O2/c1-17-16-12-6-10(2-4-13(12)18-8-19-16)11-3-5-14-15(7-11)21-9-20-14/h2-8H,9H2,1H3,(H,17,18,19)
InChIKeyJQHXFMWAYFJYJC-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.07
Rot. Bonds2

About 6-(1,3-benzodioxol-5-yl)-N-methylquinazolin-4-amine

6-(1,3-benzodioxol-5-yl)-N-methylquinazolin-4-amine (PubChem CID 3233354) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-methylquinazolin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-methylquinazolin-4-amine
PubChem CID3233354
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-methylquinazolin-4-amine
SMILESCNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C16H13N3O2/c1-17-16-12-6-10(2-4-13(12)18-8-19-16)11-3-5-14-15(7-11)21-9-20-14/h2-8H,9H2,1H3,(H,17,18,19)
InChIKeyJQHXFMWAYFJYJC-UHFFFAOYSA-N
XLogP3.07
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-methylquinazolin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-methylquinazolin-4-amine (CID 3233354) is 6-(1,3-benzodioxol-5-yl)-N-methylquinazolin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-methylquinazolin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-methylquinazolin-4-amine is CNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-methylquinazolin-4-amine?
The InChIKey is JQHXFMWAYFJYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-17-16-12-6-10(2-4-13(12)18-8-19-16)11-3-5-14-15(7-11)21-9-20-14/h2-8H,9H2,1H3,(H,17,18,19).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-methylquinazolin-4-amine?
6-(1,3-benzodioxol-5-yl)-N-methylquinazolin-4-amine has a molecular weight of 279.30 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-methylquinazolin-4-amine is sourced from PubChem (CID 3233354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).