3,6-dichloropyridazine;ethyl 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate

C24H35Cl3N8O4 — CID 158361391

IUPAC3,6-dichloropyridazine;ethyl 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate
SMILESCCOC(=O)CN1CCN(c2ccc(Cl)nn2)CC1.CCOC(=O)CN1CCNCC1.Clc1ccc(Cl)nn1
InChIInChI=1S/C12H17ClN4O2.C8H16N2O2.C4H2Cl2N2/c1-2-19-12(18)9-16-5-7-17(8-6-16)11-4-3-10(13)14-15-11;1-2-12-8(11)7-10-5-3-9-4-6-10;5-3-1-2-4(6)8-7-3/h3-4H,2,5-9H2,1H3;9H,2-7H2,1H3;1-2H
InChIKeyGTMXMXHYRAQHRI-UHFFFAOYSA-N
MW605.96 g/mol
LogP2.05
Rot. Bonds7

About 3,6-dichloropyridazine;ethyl 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate

3,6-dichloropyridazine;ethyl 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate (PubChem CID 158361391) has the molecular formula C24H35Cl3N8O4 and a molecular weight of 605.96 g/mol. Its IUPAC name is 3,6-dichloropyridazine;ethyl 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate.

Molecular Properties

Compound Name3,6-dichloropyridazine;ethyl 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate
PubChem CID158361391
Molecular FormulaC24H35Cl3N8O4
Molecular Weight605.96 g/mol
Exact Mass604.18
IUPAC Name3,6-dichloropyridazine;ethyl 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate
SMILESCCOC(=O)CN1CCN(c2ccc(Cl)nn2)CC1.CCOC(=O)CN1CCNCC1.Clc1ccc(Cl)nn1
InChIInChI=1S/C12H17ClN4O2.C8H16N2O2.C4H2Cl2N2/c1-2-19-12(18)9-16-5-7-17(8-6-16)11-4-3-10(13)14-15-11;1-2-12-8(11)7-10-5-3-9-4-6-10;5-3-1-2-4(6)8-7-3/h3-4H,2,5-9H2,1H3;9H,2-7H2,1H3;1-2H
InChIKeyGTMXMXHYRAQHRI-UHFFFAOYSA-N
XLogP2.05
TPSA125.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.96
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloropyridazine;ethyl 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate?
The IUPAC name of 3,6-dichloropyridazine;ethyl 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate (CID 158361391) is 3,6-dichloropyridazine;ethyl 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate.
What is the SMILES notation for 3,6-dichloropyridazine;ethyl 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate?
The canonical SMILES for 3,6-dichloropyridazine;ethyl 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate is CCOC(=O)CN1CCN(c2ccc(Cl)nn2)CC1.CCOC(=O)CN1CCNCC1.Clc1ccc(Cl)nn1.
What is the InChIKey of 3,6-dichloropyridazine;ethyl 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate?
The InChIKey is GTMXMXHYRAQHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2.C8H16N2O2.C4H2Cl2N2/c1-2-19-12(18)9-16-5-7-17(8-6-16)11-4-3-10(13)14-15-11;1-2-12-8(11)7-10-5-3-9-4-6-10;5-3-1-2-4(6)8-7-3/h3-4H,2,5-9H2,1H3;9H,2-7H2,1H3;1-2H.
What are the key properties of 3,6-dichloropyridazine;ethyl 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate?
3,6-dichloropyridazine;ethyl 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate has a molecular weight of 605.96 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloropyridazine;ethyl 2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate is sourced from PubChem (CID 158361391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).