4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile

C20H15Cl3N6O2 — CID 44621660

IUPAC4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile
SMILESN#Cc1nn(-c2ccc(Cl)c(Cl)c2)c(=O)cc1OC1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C20H15Cl3N6O2/c21-12-10-25-20(26-11-12)28-5-3-14(4-6-28)31-18-8-19(30)29(27-17(18)9-24)13-1-2-15(22)16(23)7-13/h1-2,7-8,10-11,14H,3-6H2
InChIKeyDNBBZWRLTMJLIU-UHFFFAOYSA-N
MW477.74 g/mol
LogP3.90
Rot. Bonds4

About 4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile

4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile (PubChem CID 44621660) has the molecular formula C20H15Cl3N6O2 and a molecular weight of 477.74 g/mol. Its IUPAC name is 4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile.

Molecular Properties

Compound Name4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile
PubChem CID44621660
Molecular FormulaC20H15Cl3N6O2
Molecular Weight477.74 g/mol
Exact Mass476.03
IUPAC Name4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile
SMILESN#Cc1nn(-c2ccc(Cl)c(Cl)c2)c(=O)cc1OC1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C20H15Cl3N6O2/c21-12-10-25-20(26-11-12)28-5-3-14(4-6-28)31-18-8-19(30)29(27-17(18)9-24)13-1-2-15(22)16(23)7-13/h1-2,7-8,10-11,14H,3-6H2
InChIKeyDNBBZWRLTMJLIU-UHFFFAOYSA-N
XLogP3.90
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.74
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile with MolForge

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Related Compounds

2-(3,4-Dichlorophenyl)-6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]pyridazin-3-one
CID 134129971
2-(3,4-Dichlorophenyl)-6-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]pyridazin-3-one
CID 134131272
1-(3,4-Dichlorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile
CID 44620993
1-(4-Bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
CID 44621178
1-(4-Bromo-2-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
CID 44621179
1-(3-Fluoro-4-isocyanophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
CID 58483088
1-(3,4-Dichlorophenyl)-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
CID 71255960
2-(3,4-Dichlorophenyl)-6-(methyliminomethyl)-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one
CID 91615729
2-(3,4-Dichlorophenyl)-6-methanimidoyl-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazin-3-one
CID 143928258
2-(3,4-dichlorophenyl)-5-(1-(5-propylpyrimidin-2-yl)piperidin-4-yloxy)pyridazin-3(2H)-one
CID 44620995
4-(1-(5-Cyclopropylpyrimidin-2-yl)piperidin-4-yloxy)-1-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyridazine-3-carbonitrile
CID 44621658
1-(3,4-Dichlorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile
CID 44621659

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile?
The IUPAC name of 4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile (CID 44621660) is 4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile.
What is the SMILES notation for 4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile?
The canonical SMILES for 4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile is N#Cc1nn(-c2ccc(Cl)c(Cl)c2)c(=O)cc1OC1CCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of 4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile?
The InChIKey is DNBBZWRLTMJLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3N6O2/c21-12-10-25-20(26-11-12)28-5-3-14(4-6-28)31-18-8-19(30)29(27-17(18)9-24)13-1-2-15(22)16(23)7-13/h1-2,7-8,10-11,14H,3-6H2.
What are the key properties of 4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile?
4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile has a molecular weight of 477.74 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile is sourced from PubChem (CID 44621660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).