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

C21H23N7O2 — CID 51037525

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-8-N-[2-(dimethylamino)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine
SMILESCN(C)CCNc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIInChI=1S/C21H23N7O2/c1-27(2)8-7-23-14-4-5-15-16(11-14)24-19(28-20(15)25-21(22)26-28)10-13-3-6-17-18(9-13)30-12-29-17/h3-6,9,11,23H,7-8,10,12H2,1-2H3,(H2,22,26)
InChIKeyGVNVEWBDLHLLOP-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.15
Rot. Bonds6

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

5-(1,3-benzodioxol-5-ylmethyl)-8-N-[2-(dimethylamino)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine (PubChem CID 51037525) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-8-N-[2-(dimethylamino)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-8-N-[2-(dimethylamino)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine
PubChem CID51037525
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-8-N-[2-(dimethylamino)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine
SMILESCN(C)CCNc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21
InChIInChI=1S/C21H23N7O2/c1-27(2)8-7-23-14-4-5-15-16(11-14)24-19(28-20(15)25-21(22)26-28)10-13-3-6-17-18(9-13)30-12-29-17/h3-6,9,11,23H,7-8,10,12H2,1-2H3,(H2,22,26)
InChIKeyGVNVEWBDLHLLOP-UHFFFAOYSA-N
XLogP2.15
TPSA102.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-8-N-[2-(dimethylamino)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-8-N-[2-(dimethylamino)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine (CID 51037525) is 5-(1,3-benzodioxol-5-ylmethyl)-8-N-[2-(dimethylamino)ethyl]-[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-(dimethylamino)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-8-N-[2-(dimethylamino)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine is CN(C)CCNc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-8-N-[2-(dimethylamino)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine?
The InChIKey is GVNVEWBDLHLLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-27(2)8-7-23-14-4-5-15-16(11-14)24-19(28-20(15)25-21(22)26-28)10-13-3-6-17-18(9-13)30-12-29-17/h3-6,9,11,23H,7-8,10,12H2,1-2H3,(H2,22,26).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-8-N-[2-(dimethylamino)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine?
5-(1,3-benzodioxol-5-ylmethyl)-8-N-[2-(dimethylamino)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine has a molecular weight of 405.46 g/mol, XLogP of 2.15, 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-(dimethylamino)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine is sourced from PubChem (CID 51037525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).