N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine

C16H12ClN3O2 — CID 6610310

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine
SMILESClc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C16H12ClN3O2/c17-11-2-3-13-12(6-11)16(20-8-19-13)18-7-10-1-4-14-15(5-10)22-9-21-14/h1-6,8H,7,9H2,(H,18,19,20)
InChIKeyCNODHOSDWZLJGA-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.62
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine (PubChem CID 6610310) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine
PubChem CID6610310
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine
SMILESClc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C16H12ClN3O2/c17-11-2-3-13-12(6-11)16(20-8-19-13)18-7-10-1-4-14-15(5-10)22-9-21-14/h1-6,8H,7,9H2,(H,18,19,20)
InChIKeyCNODHOSDWZLJGA-UHFFFAOYSA-N
XLogP3.62
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-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

Related Compounds

N-(3-Chlorophenyl)-6,7-dimethoxy-4-quinazolinamine
CID 2051
E-4021
CID 23665864
N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine hydrochloride
CID 3035187
N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 5329009
N-benzyl-6,7-dimethoxyquinazolin-4-amine
CID 1474877
N-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 1475052
1-(6-Chloro-4-(3,4-methylenedioxybenzyl)aminoquinazolin-2-yl)piperidine-4-carboxylic acid
CID 5311486
N-(2,4-dichlorophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 1474860
CB-676475
CID 5329006
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine
CID 5329011
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(pyrrolidin-1-yl)ethoxy]quinazolin-4-amine
CID 5329018
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 5329037

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine (CID 6610310) is N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine is Clc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine?
The InChIKey is CNODHOSDWZLJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c17-11-2-3-13-12(6-11)16(20-8-19-13)18-7-10-1-4-14-15(5-10)22-9-21-14/h1-6,8H,7,9H2,(H,18,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine has a molecular weight of 313.74 g/mol, XLogP of 3.62, 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)-6-chloroquinazolin-4-amine is sourced from PubChem (CID 6610310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).