N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C21H19N5O2 — CID 22575586

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cccc(-c2nc3nc(C)cc(NCc4ccc5c(c4)OCO5)n3n2)c1
InChIInChI=1S/C21H19N5O2/c1-13-4-3-5-16(8-13)20-24-21-23-14(2)9-19(26(21)25-20)22-11-15-6-7-17-18(10-15)28-12-27-17/h3-10,22H,11-12H2,1-2H3
InChIKeySOSDCEBLBOSNFD-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.75
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 22575586) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID22575586
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cccc(-c2nc3nc(C)cc(NCc4ccc5c(c4)OCO5)n3n2)c1
InChIInChI=1S/C21H19N5O2/c1-13-4-3-5-16(8-13)20-24-21-23-14(2)9-19(26(21)25-20)22-11-15-6-7-17-18(10-15)28-12-27-17/h3-10,22H,11-12H2,1-2H3
InChIKeySOSDCEBLBOSNFD-UHFFFAOYSA-N
XLogP3.75
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-N,4-N-dimethyl-1-N-[5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzene-1,4-diamine
CID 23608663
N-(2,4-dimethylphenyl)-5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 23608669
N-ethyl-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 20961806
5-methyl-N-[[4-(3-methylphenyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133307758
2-[2-hydroxyethyl-[5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]ethanol
CID 46262810
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine
CID 12052763
N-(1,3-benzodioxol-5-ylmethyl)-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 3232242
5,7-dimethyl-N-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3620899
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6-methylpyrimidin-2-amine
CID 115626945
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 110329647
N-(1,3-benzodioxol-5-yl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109327655

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 22575586) is N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cccc(-c2nc3nc(C)cc(NCc4ccc5c(c4)OCO5)n3n2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is SOSDCEBLBOSNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-13-4-3-5-16(8-13)20-24-21-23-14(2)9-19(26(21)25-20)22-11-15-6-7-17-18(10-15)28-12-27-17/h3-10,22H,11-12H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 373.42 g/mol, XLogP of 3.75, 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-ylmethyl)-5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 22575586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).