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

C20H15Cl2IN6O2 — CID 44621661

IUPAC1-(3,4-dichlorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
SMILESN#Cc1nn(-c2ccc(Cl)c(Cl)c2)c(=O)cc1OC1CCN(c2ncc(I)cn2)CC1
InChIInChI=1S/C20H15Cl2IN6O2/c21-15-2-1-13(7-16(15)22)29-19(30)8-18(17(9-24)27-29)31-14-3-5-28(6-4-14)20-25-10-12(23)11-26-20/h1-2,7-8,10-11,14H,3-6H2
InChIKeyFNOIIWTWYBZNFY-UHFFFAOYSA-N
MW569.19 g/mol
LogP3.85
Rot. Bonds4

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

1-(3,4-dichlorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile (PubChem CID 44621661) has the molecular formula C20H15Cl2IN6O2 and a molecular weight of 569.19 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
PubChem CID44621661
Molecular FormulaC20H15Cl2IN6O2
Molecular Weight569.19 g/mol
Exact Mass567.97
IUPAC Name1-(3,4-dichlorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
SMILESN#Cc1nn(-c2ccc(Cl)c(Cl)c2)c(=O)cc1OC1CCN(c2ncc(I)cn2)CC1
InChIInChI=1S/C20H15Cl2IN6O2/c21-15-2-1-13(7-16(15)22)29-19(30)8-18(17(9-24)27-29)31-14-3-5-28(6-4-14)20-25-10-12(23)11-26-20/h1-2,7-8,10-11,14H,3-6H2
InChIKeyFNOIIWTWYBZNFY-UHFFFAOYSA-N
XLogP3.85
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.19
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile?
The IUPAC name of 1-(3,4-dichlorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile (CID 44621661) is 1-(3,4-dichlorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile is N#Cc1nn(-c2ccc(Cl)c(Cl)c2)c(=O)cc1OC1CCN(c2ncc(I)cn2)CC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile?
The InChIKey is FNOIIWTWYBZNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2IN6O2/c21-15-2-1-13(7-16(15)22)29-19(30)8-18(17(9-24)27-29)31-14-3-5-28(6-4-14)20-25-10-12(23)11-26-20/h1-2,7-8,10-11,14H,3-6H2.
What are the key properties of 1-(3,4-dichlorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile?
1-(3,4-dichlorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile has a molecular weight of 569.19 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile is sourced from PubChem (CID 44621661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).