2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C20H16N4O2 — CID 66508181

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(-c2ccnc3nc(-c4ccc5c(c4)OCCO5)nn23)cc1
InChIInChI=1S/C20H16N4O2/c1-13-2-4-14(5-3-13)16-8-9-21-20-22-19(23-24(16)20)15-6-7-17-18(12-15)26-11-10-25-17/h2-9,12H,10-11H2,1H3
InChIKeyXQYKKAYOBYOBSD-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.54
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 66508181) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID66508181
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(-c2ccnc3nc(-c4ccc5c(c4)OCCO5)nn23)cc1
InChIInChI=1S/C20H16N4O2/c1-13-2-4-14(5-3-13)16-8-9-21-20-22-19(23-24(16)20)15-6-7-17-18(12-15)26-11-10-25-17/h2-9,12H,10-11H2,1H3
InChIKeyXQYKKAYOBYOBSD-UHFFFAOYSA-N
XLogP3.54
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66502473
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline
CID 66508272
7-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66502361
6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66508242
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66502311
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(2-methylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508570
11-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66502011
7-(4-methoxyphenyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66497840
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine
CID 116903863
4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine
CID 82307863
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(2-methylcyclohexyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508948
2-(4-chlorophenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66498295

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 66508181) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc(-c2ccnc3nc(-c4ccc5c(c4)OCCO5)nn23)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is XQYKKAYOBYOBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-13-2-4-14(5-3-13)16-8-9-21-20-22-19(23-24(16)20)15-6-7-17-18(12-15)26-11-10-25-17/h2-9,12H,10-11H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 344.37 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 66508181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).