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

C20H20N6O2 — CID 3228239

IUPAC3-benzyl-N-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1ccc(Nc2nc(C)nc3c2nnn3Cc2ccccc2)cc1OC
InChIInChI=1S/C20H20N6O2/c1-13-21-19(23-15-9-10-16(27-2)17(11-15)28-3)18-20(22-13)26(25-24-18)12-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3,(H,21,22,23)
InChIKeyAAOVIASUJQDFNR-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.34
Rot. Bonds6

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

3-benzyl-N-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 3228239) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-benzyl-N-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-benzyl-N-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID3228239
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name3-benzyl-N-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1ccc(Nc2nc(C)nc3c2nnn3Cc2ccccc2)cc1OC
InChIInChI=1S/C20H20N6O2/c1-13-21-19(23-15-9-10-16(27-2)17(11-15)28-3)18-20(22-13)26(25-24-18)12-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3,(H,21,22,23)
InChIKeyAAOVIASUJQDFNR-UHFFFAOYSA-N
XLogP3.34
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-(1H-indol-2-yl)-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 135545443
3-[(8,9-Dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)amino]propyl-diethyl-amine
CID 6622924
5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 9886746
5-methyl-7-(3-phenoxyphenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 11155941
5-methyl-7-[3-(trifluoromethyl)phenyl]-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 11328632
N-(Piperidin-4-Ylmethyl)-3-[3-(Trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-B]pyridin-5-Amine
CID 53372541
trans-N-[3-(4-methoxy-phenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]-cyclohexane-1,4-diamine
CID 90389602
3-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]triazolo[4,5-b]pyridin-6-amine
CID 42602774
3H-1,2,3-Triazolo[4,5-b]pyridin-5-amine, 7-methoxy-N-(4-piperidinylmethyl)-3-[3-(trifluoromethoxy)phenyl]-
CID 53372790
7-phenyl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 56668417
Pyrazolopyridazine 2
CID 6539367
2-[(8,9-Dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)amino]ethyl-diethyl-amine
CID 9550178

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-benzyl-N-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine (CID 3228239) is 3-benzyl-N-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-benzyl-N-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-benzyl-N-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine is COc1ccc(Nc2nc(C)nc3c2nnn3Cc2ccccc2)cc1OC.
What is the InChIKey of 3-benzyl-N-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is AAOVIASUJQDFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-13-21-19(23-15-9-10-16(27-2)17(11-15)28-3)18-20(22-13)26(25-24-18)12-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3,(H,21,22,23).
What are the key properties of 3-benzyl-N-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
3-benzyl-N-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 376.42 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 3228239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).