5-(1,3-benzodioxol-5-ylmethyl)-8-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine

C20H20N6O3 — CID 51037526

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-8-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine
SMILESCOCCNc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIInChI=1S/C20H20N6O3/c1-27-7-6-22-13-3-4-14-15(10-13)23-18(26-19(14)24-20(21)25-26)9-12-2-5-16-17(8-12)29-11-28-16/h2-5,8,10,22H,6-7,9,11H2,1H3,(H2,21,25)
InChIKeyGVGRBQBDCRQHQS-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.24
Rot. Bonds6

About 5-(1,3-benzodioxol-5-ylmethyl)-8-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine

5-(1,3-benzodioxol-5-ylmethyl)-8-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine (PubChem CID 51037526) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-8-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-8-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine
PubChem CID51037526
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-8-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine
SMILESCOCCNc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIInChI=1S/C20H20N6O3/c1-27-7-6-22-13-3-4-14-15(10-13)23-18(26-19(14)24-20(21)25-26)9-12-2-5-16-17(8-12)29-11-28-16/h2-5,8,10,22H,6-7,9,11H2,1H3,(H2,21,25)
InChIKeyGVGRBQBDCRQHQS-UHFFFAOYSA-N
XLogP2.24
TPSA108.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-8-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-8-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine (CID 51037526) is 5-(1,3-benzodioxol-5-ylmethyl)-8-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-8-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-8-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine is COCCNc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-8-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine?
The InChIKey is GVGRBQBDCRQHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-27-7-6-22-13-3-4-14-15(10-13)23-18(26-19(14)24-20(21)25-26)9-12-2-5-16-17(8-12)29-11-28-16/h2-5,8,10,22H,6-7,9,11H2,1H3,(H2,21,25).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-8-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine?
5-(1,3-benzodioxol-5-ylmethyl)-8-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine has a molecular weight of 392.42 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-8-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine is sourced from PubChem (CID 51037526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).