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

C19H19N7O2 — CID 51037732

IUPAC8-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine
SMILESNCCNc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIInChI=1S/C19H19N7O2/c20-5-6-22-12-2-3-13-14(9-12)23-17(26-18(13)24-19(21)25-26)8-11-1-4-15-16(7-11)28-10-27-15/h1-4,7,9,22H,5-6,8,10,20H2,(H2,21,25)
InChIKeyVNXRDGWFEVVBHT-UHFFFAOYSA-N
MW377.41 g/mol
LogP1.55
Rot. Bonds5

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

8-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine (PubChem CID 51037732) has the molecular formula C19H19N7O2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 8-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine.

Molecular Properties

Compound Name8-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine
PubChem CID51037732
Molecular FormulaC19H19N7O2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name8-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine
SMILESNCCNc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIInChI=1S/C19H19N7O2/c20-5-6-22-12-2-3-13-14(9-12)23-17(26-18(13)24-19(21)25-26)8-11-1-4-15-16(7-11)28-10-27-15/h1-4,7,9,22H,5-6,8,10,20H2,(H2,21,25)
InChIKeyVNXRDGWFEVVBHT-UHFFFAOYSA-N
XLogP1.55
TPSA125.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine?
The IUPAC name of 8-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine (CID 51037732) is 8-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine.
What is the SMILES notation for 8-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine?
The canonical SMILES for 8-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine is NCCNc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21.
What is the InChIKey of 8-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine?
The InChIKey is VNXRDGWFEVVBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2/c20-5-6-22-12-2-3-13-14(9-12)23-17(26-18(13)24-19(21)25-26)8-11-1-4-15-16(7-11)28-10-27-15/h1-4,7,9,22H,5-6,8,10,20H2,(H2,21,25).
What are the key properties of 8-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine?
8-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine has a molecular weight of 377.41 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine is sourced from PubChem (CID 51037732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).