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

C22H17N3O2 — CID 3234192

IUPAC6-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine
SMILESc1ccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1
InChIInChI=1S/C22H17N3O2/c1-2-4-15(5-3-1)12-23-22-18-10-16(6-8-19(18)24-13-25-22)17-7-9-20-21(11-17)27-14-26-20/h1-11,13H,12,14H2,(H,23,24,25)
InChIKeyYNTITAOCSQPPEA-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.64
Rot. Bonds4

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

6-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine (PubChem CID 3234192) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine
PubChem CID3234192
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine
SMILESc1ccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1
InChIInChI=1S/C22H17N3O2/c1-2-4-15(5-3-1)12-23-22-18-10-16(6-8-19(18)24-13-25-22)17-7-9-20-21(11-17)27-14-26-20/h1-11,13H,12,14H2,(H,23,24,25)
InChIKeyYNTITAOCSQPPEA-UHFFFAOYSA-N
XLogP4.64
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.64
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-benzylquinazolin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine (CID 3234192) is 6-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine is c1ccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine?
The InChIKey is YNTITAOCSQPPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2/c1-2-4-15(5-3-1)12-23-22-18-10-16(6-8-19(18)24-13-25-22)17-7-9-20-21(11-17)27-14-26-20/h1-11,13H,12,14H2,(H,23,24,25).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine?
6-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine has a molecular weight of 355.40 g/mol, XLogP of 4.64, 4 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-benzylquinazolin-4-amine is sourced from PubChem (CID 3234192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).