N-(1,3-benzodioxol-5-yl)-6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C20H17N5O2 — CID 650528

IUPACN-(1,3-benzodioxol-5-yl)-6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ncnn2c(Nc2ccc3c(c2)OCO3)c1Cc1ccccc1
InChIInChI=1S/C20H17N5O2/c1-13-16(9-14-5-3-2-4-6-14)19(25-20(23-13)21-11-22-25)24-15-7-8-17-18(10-15)27-12-26-17/h2-8,10-11,24H,9,12H2,1H3
InChIKeyJJOLTTJYOLRMQV-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.50
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-(1,3-benzodioxol-5-yl)-6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 650528) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID650528
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ncnn2c(Nc2ccc3c(c2)OCO3)c1Cc1ccccc1
InChIInChI=1S/C20H17N5O2/c1-13-16(9-14-5-3-2-4-6-14)19(25-20(23-13)21-11-22-25)24-15-7-8-17-18(10-15)27-12-26-17/h2-8,10-11,24H,9,12H2,1H3
InChIKeyJJOLTTJYOLRMQV-UHFFFAOYSA-N
XLogP3.50
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-5-yl)-6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 650528) is N-(1,3-benzodioxol-5-yl)-6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1nc2ncnn2c(Nc2ccc3c(c2)OCO3)c1Cc1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is JJOLTTJYOLRMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-13-16(9-14-5-3-2-4-6-14)19(25-20(23-13)21-11-22-25)24-15-7-8-17-18(10-15)27-12-26-17/h2-8,10-11,24H,9,12H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(1,3-benzodioxol-5-yl)-6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 359.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 650528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).