5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-(2-methoxyethyl)pyridazin-3-one

C16H26N6O2 — CID 142878127

IUPAC5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCC#CCN(CN1CCNCC1)c1c(N)cnn(CCOC)c1=O
InChIInChI=1S/C16H26N6O2/c1-3-4-7-21(13-20-8-5-18-6-9-20)15-14(17)12-19-22(16(15)23)10-11-24-2/h12,18H,5-11,13,17H2,1-2H3
InChIKeyAMTCKCKVQQXZLU-UHFFFAOYSA-N
MW334.42 g/mol
LogP-0.84
Rot. Bonds7

About 5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-(2-methoxyethyl)pyridazin-3-one

5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-(2-methoxyethyl)pyridazin-3-one (PubChem CID 142878127) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-(2-methoxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
PubChem CID142878127
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCC#CCN(CN1CCNCC1)c1c(N)cnn(CCOC)c1=O
InChIInChI=1S/C16H26N6O2/c1-3-4-7-21(13-20-8-5-18-6-9-20)15-14(17)12-19-22(16(15)23)10-11-24-2/h12,18H,5-11,13,17H2,1-2H3
InChIKeyAMTCKCKVQQXZLU-UHFFFAOYSA-N
XLogP-0.84
TPSA88.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
The IUPAC name of 5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-(2-methoxyethyl)pyridazin-3-one (CID 142878127) is 5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-(2-methoxyethyl)pyridazin-3-one.
What is the SMILES notation for 5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
The canonical SMILES for 5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-(2-methoxyethyl)pyridazin-3-one is CC#CCN(CN1CCNCC1)c1c(N)cnn(CCOC)c1=O.
What is the InChIKey of 5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
The InChIKey is AMTCKCKVQQXZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O2/c1-3-4-7-21(13-20-8-5-18-6-9-20)15-14(17)12-19-22(16(15)23)10-11-24-2/h12,18H,5-11,13,17H2,1-2H3.
What are the key properties of 5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-(2-methoxyethyl)pyridazin-3-one has a molecular weight of 334.42 g/mol, XLogP of -0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-(2-methoxyethyl)pyridazin-3-one is sourced from PubChem (CID 142878127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).