3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine

C22H24N6O2 — CID 3224362

IUPAC3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1ccc(CCNc2nc(C)nc3c2nnn3Cc2ccccc2)cc1OC
InChIInChI=1S/C22H24N6O2/c1-15-24-21(23-12-11-16-9-10-18(29-2)19(13-16)30-3)20-22(25-15)28(27-26-20)14-17-7-5-4-6-8-17/h4-10,13H,11-12,14H2,1-3H3,(H,23,24,25)
InChIKeyNYABHKLGLDMDEV-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.25
Rot. Bonds8

About 3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine

3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 3224362) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID3224362
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1ccc(CCNc2nc(C)nc3c2nnn3Cc2ccccc2)cc1OC
InChIInChI=1S/C22H24N6O2/c1-15-24-21(23-12-11-16-9-10-18(29-2)19(13-16)30-3)20-22(25-15)28(27-26-20)14-17-7-5-4-6-8-17/h4-10,13H,11-12,14H2,1-3H3,(H,23,24,25)
InChIKeyNYABHKLGLDMDEV-UHFFFAOYSA-N
XLogP3.25
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine (CID 3224362) is 3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine is COc1ccc(CCNc2nc(C)nc3c2nnn3Cc2ccccc2)cc1OC.
What is the InChIKey of 3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is NYABHKLGLDMDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-15-24-21(23-12-11-16-9-10-18(29-2)19(13-16)30-3)20-22(25-15)28(27-26-20)14-17-7-5-4-6-8-17/h4-10,13H,11-12,14H2,1-3H3,(H,23,24,25).
What are the key properties of 3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 404.47 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 3224362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).