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

C23H20Cl2N6O2 — CID 44621658

IUPAC4-[1-(5-cyclopropylpyrimidin-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(C3CC3)cn2)CC1
InChIInChI=1S/C23H20Cl2N6O2/c24-18-4-3-16(9-19(18)25)31-22(32)10-21(20(11-26)29-31)33-17-5-7-30(8-6-17)23-27-12-15(13-28-23)14-1-2-14/h3-4,9-10,12-14,17H,1-2,5-8H2
InChIKeyVPMFWUORLQIHSU-UHFFFAOYSA-N
MW483.36 g/mol
LogP4.13
Rot. Bonds5

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

4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile (PubChem CID 44621658) has the molecular formula C23H20Cl2N6O2 and a molecular weight of 483.36 g/mol. Its IUPAC name is 4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile.

Molecular Properties

Compound Name4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile
PubChem CID44621658
Molecular FormulaC23H20Cl2N6O2
Molecular Weight483.36 g/mol
Exact Mass482.10
IUPAC Name4-[1-(5-cyclopropylpyrimidin-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(C3CC3)cn2)CC1
InChIInChI=1S/C23H20Cl2N6O2/c24-18-4-3-16(9-19(18)25)31-22(32)10-21(20(11-26)29-31)33-17-5-7-30(8-6-17)23-27-12-15(13-28-23)14-1-2-14/h3-4,9-10,12-14,17H,1-2,5-8H2
InChIKeyVPMFWUORLQIHSU-UHFFFAOYSA-N
XLogP4.13
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile?
The IUPAC name of 4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile (CID 44621658) is 4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile.
What is the SMILES notation for 4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile?
The canonical SMILES for 4-[1-(5-cyclopropylpyrimidin-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(C3CC3)cn2)CC1.
What is the InChIKey of 4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile?
The InChIKey is VPMFWUORLQIHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6O2/c24-18-4-3-16(9-19(18)25)31-22(32)10-21(20(11-26)29-31)33-17-5-7-30(8-6-17)23-27-12-15(13-28-23)14-1-2-14/h3-4,9-10,12-14,17H,1-2,5-8H2.
What are the key properties of 4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile?
4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile has a molecular weight of 483.36 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1-(3,4-dichlorophenyl)-6-oxopyridazine-3-carbonitrile is sourced from PubChem (CID 44621658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).