4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine

C16H14N4O2 — CID 89036055

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C16H14N4O2/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,7,9,17H2,(H,18,19,20)
InChIKeyANKFTHDTFFNJHK-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.55
Rot. Bonds3

About 4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine

4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine (PubChem CID 89036055) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine
PubChem CID89036055
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C16H14N4O2/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,7,9,17H2,(H,18,19,20)
InChIKeyANKFTHDTFFNJHK-UHFFFAOYSA-N
XLogP2.55
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 10448853
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpyrazolo[4,3-g]quinazolin-5-amine
CID 20953887
N-(1,3-benzodioxol-5-ylmethyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 110874951
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 22542640
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine
CID 22542548
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-bromophenoxy)pyrimidine-4,5-diamine
CID 22542682
N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine;6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;methane
CID 160516491
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine
CID 22542555
4-N-(1,3-benzodioxol-5-ylmethyl)-6-phenoxypyrimidine-4,5-diamine
CID 22542630
6-(azepan-1-yl)-4-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,5-diamine
CID 22542509
N-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 53192864

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine (CID 89036055) is 4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine is Nc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine?
The InChIKey is ANKFTHDTFFNJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/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,7,9,17H2,(H,18,19,20).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine has a molecular weight of 294.31 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine is sourced from PubChem (CID 89036055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).