2-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-ylmethylimino)-1,3-dihydroquinazolin-2-amine

C21H20N4O3 — CID 175905803

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-ylmethylimino)-1,3-dihydroquinazolin-2-amine
SMILESNC1(Cc2ccc3c(c2)OCO3)N/C(=N/Cc2ccco2)c2ccccc2N1
InChIInChI=1S/C21H20N4O3/c22-21(11-14-7-8-18-19(10-14)28-13-27-18)24-17-6-2-1-5-16(17)20(25-21)23-12-15-4-3-9-26-15/h1-10,24H,11-13,22H2,(H,23,25)
InChIKeyAEFNOWKLCKDZIZ-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.83
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-ylmethylimino)-1,3-dihydroquinazolin-2-amine

2-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-ylmethylimino)-1,3-dihydroquinazolin-2-amine (PubChem CID 175905803) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-ylmethylimino)-1,3-dihydroquinazolin-2-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-ylmethylimino)-1,3-dihydroquinazolin-2-amine
PubChem CID175905803
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-ylmethylimino)-1,3-dihydroquinazolin-2-amine
SMILESNC1(Cc2ccc3c(c2)OCO3)N/C(=N/Cc2ccco2)c2ccccc2N1
InChIInChI=1S/C21H20N4O3/c22-21(11-14-7-8-18-19(10-14)28-13-27-18)24-17-6-2-1-5-16(17)20(25-21)23-12-15-4-3-9-26-15/h1-10,24H,11-13,22H2,(H,23,25)
InChIKeyAEFNOWKLCKDZIZ-UHFFFAOYSA-N
XLogP2.83
TPSA94.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-1H-benzo[cd]indol-2-imine
CID 135983993
1-(1,3-benzodioxol-5-yl)-N-methylmethanamine;1-(furan-2-yl)-N-methylmethanamine
CID 159683167
(3S)-3-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-amine
CID 122446387
2-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-1,3-dihydroquinazolin-4-one
CID 2920345
N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine
CID 142573841
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(furan-2-ylmethyl)guanidine
CID 111491398
[4-[[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]methyl]cyclohexyl]methanamine
CID 23824329
N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide
CID 109018590
3-[5-[[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]pentan-3-ol
CID 42838421
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 111354784
(3S)-3'-(1,3-benzodioxol-5-ylmethyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione
CID 51717202
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111843523

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-ylmethylimino)-1,3-dihydroquinazolin-2-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-ylmethylimino)-1,3-dihydroquinazolin-2-amine (CID 175905803) is 2-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-ylmethylimino)-1,3-dihydroquinazolin-2-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-ylmethylimino)-1,3-dihydroquinazolin-2-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-ylmethylimino)-1,3-dihydroquinazolin-2-amine is NC1(Cc2ccc3c(c2)OCO3)N/C(=N/Cc2ccco2)c2ccccc2N1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-ylmethylimino)-1,3-dihydroquinazolin-2-amine?
The InChIKey is AEFNOWKLCKDZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c22-21(11-14-7-8-18-19(10-14)28-13-27-18)24-17-6-2-1-5-16(17)20(25-21)23-12-15-4-3-9-26-15/h1-10,24H,11-13,22H2,(H,23,25).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-ylmethylimino)-1,3-dihydroquinazolin-2-amine?
2-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-ylmethylimino)-1,3-dihydroquinazolin-2-amine has a molecular weight of 376.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-ylmethylimino)-1,3-dihydroquinazolin-2-amine is sourced from PubChem (CID 175905803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).