3-benzyl-N-[(2-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine

C19H18N6O — CID 655157

IUPAC3-benzyl-N-[(2-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1ccccc1CNc1ncnc2c1nnn2Cc1ccccc1
InChIInChI=1S/C19H18N6O/c1-26-16-10-6-5-9-15(16)11-20-18-17-19(22-13-21-18)25(24-23-17)12-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,20,21,22)
InChIKeyJISRQFYNSLEHAN-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.89
Rot. Bonds6

About 3-benzyl-N-[(2-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine

3-benzyl-N-[(2-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 655157) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-benzyl-N-[(2-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-benzyl-N-[(2-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
PubChem CID655157
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name3-benzyl-N-[(2-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1ccccc1CNc1ncnc2c1nnn2Cc1ccccc1
InChIInChI=1S/C19H18N6O/c1-26-16-10-6-5-9-15(16)11-20-18-17-19(22-13-21-18)25(24-23-17)12-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,20,21,22)
InChIKeyJISRQFYNSLEHAN-UHFFFAOYSA-N
XLogP2.89
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(2-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-benzyl-N-[(2-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine (CID 655157) is 3-benzyl-N-[(2-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-benzyl-N-[(2-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-benzyl-N-[(2-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine is COc1ccccc1CNc1ncnc2c1nnn2Cc1ccccc1.
What is the InChIKey of 3-benzyl-N-[(2-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is JISRQFYNSLEHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c1-26-16-10-6-5-9-15(16)11-20-18-17-19(22-13-21-18)25(24-23-17)12-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,20,21,22).
What are the key properties of 3-benzyl-N-[(2-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine?
3-benzyl-N-[(2-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 346.39 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(2-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 655157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).