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

C16H13N3O2 — CID 10356247

IUPACN-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-amine
SMILESc1ccc2c(NCc3ccc4c(c3)OCO4)ncnc2c1
InChIInChI=1S/C16H13N3O2/c1-2-4-13-12(3-1)16(19-9-18-13)17-8-11-5-6-14-15(7-11)21-10-20-14/h1-7,9H,8,10H2,(H,17,18,19)
InChIKeyMLVNLAHRZDXSAM-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.97
Rot. Bonds3

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

N-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-amine (PubChem CID 10356247) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-amine
PubChem CID10356247
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-amine
SMILESc1ccc2c(NCc3ccc4c(c3)OCO4)ncnc2c1
InChIInChI=1S/C16H13N3O2/c1-2-4-13-12(3-1)16(19-9-18-13)17-8-11-5-6-14-15(7-11)21-10-20-14/h1-7,9H,8,10H2,(H,17,18,19)
InChIKeyMLVNLAHRZDXSAM-UHFFFAOYSA-N
XLogP2.97
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Erlotinib
CID 176870
N-(3-Chlorophenyl)-6,7-dimethoxy-4-quinazolinamine
CID 2051
PD-153035
CID 4705
Icotinib
CID 22024915
6,7-dimethoxy-N-phenylquinazolin-4-amine
CID 3798
N-(3-Iodophyenyl)-6,7-dimethoxyoxy-4-quinazolina
CID 5328201
E-4021
CID 23665864
N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine hydrochloride
CID 3035187
6-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 3232621
Whi-p131
CID 3794
6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
CID 6926621
N-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 1474852

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-amine (CID 10356247) is N-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-amine is c1ccc2c(NCc3ccc4c(c3)OCO4)ncnc2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-amine?
The InChIKey is MLVNLAHRZDXSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-2-4-13-12(3-1)16(19-9-18-13)17-8-11-5-6-14-15(7-11)21-10-20-14/h1-7,9H,8,10H2,(H,17,18,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-amine has a molecular weight of 279.30 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-amine is sourced from PubChem (CID 10356247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).