[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

C20H22N6O3 — CID 2425859

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCc1cc(C)n2nc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2n1
InChIInChI=1S/C20H22N6O3/c1-13-9-14(2)26-20(21-13)22-18(23-26)19(27)25-7-5-24(6-8-25)11-15-3-4-16-17(10-15)29-12-28-16/h3-4,9-10H,5-8,11-12H2,1-2H3
InChIKeyJJSLZDAJSQVUFR-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.43
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 2425859) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
PubChem CID2425859
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCc1cc(C)n2nc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2n1
InChIInChI=1S/C20H22N6O3/c1-13-9-14(2)26-20(21-13)22-18(23-26)19(27)25-7-5-24(6-8-25)11-15-3-4-16-17(10-15)29-12-28-16/h3-4,9-10H,5-8,11-12H2,1-2H3
InChIKeyJJSLZDAJSQVUFR-UHFFFAOYSA-N
XLogP1.43
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (CID 2425859) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is Cc1cc(C)n2nc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2n1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The InChIKey is JJSLZDAJSQVUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-13-9-14(2)26-20(21-13)22-18(23-26)19(27)25-7-5-24(6-8-25)11-15-3-4-16-17(10-15)29-12-28-16/h3-4,9-10H,5-8,11-12H2,1-2H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone has a molecular weight of 394.44 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 2425859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).