diethyl 2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanedioate

C20H25ClN6O4 — CID 166643407

IUPACdiethyl 2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccnc(N2CCN(c3cc(Cl)nnc3N)CC2)c1
InChIInChI=1S/C20H25ClN6O4/c1-3-30-19(28)17(20(29)31-4-2)13-5-6-23-16(11-13)27-9-7-26(8-10-27)14-12-15(21)24-25-18(14)22/h5-6,11-12,17H,3-4,7-10H2,1-2H3,(H2,22,25)
InChIKeyJPLNTNIXNJZABU-UHFFFAOYSA-N
MW448.91 g/mol
LogP1.64
Rot. Bonds7

About diethyl 2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanedioate

diethyl 2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanedioate (PubChem CID 166643407) has the molecular formula C20H25ClN6O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is diethyl 2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanedioate
PubChem CID166643407
Molecular FormulaC20H25ClN6O4
Molecular Weight448.91 g/mol
Exact Mass448.16
IUPAC Namediethyl 2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccnc(N2CCN(c3cc(Cl)nnc3N)CC2)c1
InChIInChI=1S/C20H25ClN6O4/c1-3-30-19(28)17(20(29)31-4-2)13-5-6-23-16(11-13)27-9-7-26(8-10-27)14-12-15(21)24-25-18(14)22/h5-6,11-12,17H,3-4,7-10H2,1-2H3,(H2,22,25)
InChIKeyJPLNTNIXNJZABU-UHFFFAOYSA-N
XLogP1.64
TPSA123.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanoic acid
CID 166643495
ethyl 4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylate
CID 114011878
ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate
CID 70584243
ethyl 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylate
CID 2762483
3-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]benzoic acid
CID 166643499
[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]carbamic acid
CID 166708160
ethyl 1-(4-amino-2-pyridinyl)piperidine-4-carboxylate
CID 68568819
ethyl 4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 1481937
ethyl 4-(2-amino-3-pyridinyl)piperazine-1-carboxylate
CID 107876769
ethyl 1'-(4-amino-2-pyridinyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 159479353
tert-butyl 7-(3-amino-6-chloropyridazin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 168901631
ethyl 4-[4-(1-phenylethylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate
CID 109170069

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanedioate?
The IUPAC name of diethyl 2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanedioate (CID 166643407) is diethyl 2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanedioate?
The canonical SMILES for diethyl 2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanedioate is CCOC(=O)C(C(=O)OCC)c1ccnc(N2CCN(c3cc(Cl)nnc3N)CC2)c1.
What is the InChIKey of diethyl 2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanedioate?
The InChIKey is JPLNTNIXNJZABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O4/c1-3-30-19(28)17(20(29)31-4-2)13-5-6-23-16(11-13)27-9-7-26(8-10-27)14-12-15(21)24-25-18(14)22/h5-6,11-12,17H,3-4,7-10H2,1-2H3,(H2,22,25).
What are the key properties of diethyl 2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanedioate?
diethyl 2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanedioate has a molecular weight of 448.91 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-4-pyridinyl]propanedioate is sourced from PubChem (CID 166643407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).