N-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine

C20H18N6O2 — CID 650840

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCc1nc(NCc2ccc3c(c2)OCO3)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C20H18N6O2/c1-13-22-19(21-10-15-7-8-16-17(9-15)28-12-27-16)18-20(23-13)26(25-24-18)11-14-5-3-2-4-6-14/h2-9H,10-12H2,1H3,(H,21,22,23)
InChIKeyIRNVBJYTTDZUGQ-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.92
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine

N-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 650840) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID650840
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCc1nc(NCc2ccc3c(c2)OCO3)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C20H18N6O2/c1-13-22-19(21-10-15-7-8-16-17(9-15)28-12-27-16)18-20(23-13)26(25-24-18)11-14-5-3-2-4-6-14/h2-9H,10-12H2,1H3,(H,21,22,23)
InChIKeyIRNVBJYTTDZUGQ-UHFFFAOYSA-N
XLogP2.92
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine (CID 650840) is N-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine is Cc1nc(NCc2ccc3c(c2)OCO3)c2nnn(Cc3ccccc3)c2n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is IRNVBJYTTDZUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-13-22-19(21-10-15-7-8-16-17(9-15)28-12-27-16)18-20(23-13)26(25-24-18)11-14-5-3-2-4-6-14/h2-9H,10-12H2,1H3,(H,21,22,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
N-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 374.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 650840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).