2-(3,4-dichlorophenyl)-6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]pyridazin-3-one

C21H22Cl2N6O2 — CID 134129971

IUPAC2-(3,4-dichlorophenyl)-6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]pyridazin-3-one
SMILESO=c1ccc(OCCCN2CCN(c3ncccn3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2N6O2/c22-17-4-3-16(15-18(17)23)29-20(30)6-5-19(26-29)31-14-2-9-27-10-12-28(13-11-27)21-24-7-1-8-25-21/h1,3-8,15H,2,9-14H2
InChIKeyDGGUHFSQGSCQFM-UHFFFAOYSA-N
MW461.35 g/mol
LogP2.92
Rot. Bonds7

About 2-(3,4-dichlorophenyl)-6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]pyridazin-3-one

2-(3,4-dichlorophenyl)-6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]pyridazin-3-one (PubChem CID 134129971) has the molecular formula C21H22Cl2N6O2 and a molecular weight of 461.35 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]pyridazin-3-one
PubChem CID134129971
Molecular FormulaC21H22Cl2N6O2
Molecular Weight461.35 g/mol
Exact Mass460.12
IUPAC Name2-(3,4-dichlorophenyl)-6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]pyridazin-3-one
SMILESO=c1ccc(OCCCN2CCN(c3ncccn3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2N6O2/c22-17-4-3-16(15-18(17)23)29-20(30)6-5-19(26-29)31-14-2-9-27-10-12-28(13-11-27)21-24-7-1-8-25-21/h1,3-8,15H,2,9-14H2
InChIKeyDGGUHFSQGSCQFM-UHFFFAOYSA-N
XLogP2.92
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]pyridazin-3-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]pyridazin-3-one (CID 134129971) is 2-(3,4-dichlorophenyl)-6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]pyridazin-3-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]pyridazin-3-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]pyridazin-3-one is O=c1ccc(OCCCN2CCN(c3ncccn3)CC2)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]pyridazin-3-one?
The InChIKey is DGGUHFSQGSCQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N6O2/c22-17-4-3-16(15-18(17)23)29-20(30)6-5-19(26-29)31-14-2-9-27-10-12-28(13-11-27)21-24-7-1-8-25-21/h1,3-8,15H,2,9-14H2.
What are the key properties of 2-(3,4-dichlorophenyl)-6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]pyridazin-3-one?
2-(3,4-dichlorophenyl)-6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]pyridazin-3-one has a molecular weight of 461.35 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]pyridazin-3-one is sourced from PubChem (CID 134129971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).