4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide

C22H21ClN6O2 — CID 66885490

IUPAC4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide
SMILESCC1CN(C(=O)Nc2cccnn2)CCC1=Cc1cccc(Oc2ncc(Cl)cn2)c1
InChIInChI=1S/C22H21ClN6O2/c1-15-14-29(22(30)27-20-6-3-8-26-28-20)9-7-17(15)10-16-4-2-5-19(11-16)31-21-24-12-18(23)13-25-21/h2-6,8,10-13,15H,7,9,14H2,1H3,(H,27,28,30)
InChIKeyOXWSSBMKFWSXMH-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.67
Rot. Bonds4

About 4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide

4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide (PubChem CID 66885490) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is 4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide
PubChem CID66885490
Molecular FormulaC22H21ClN6O2
Molecular Weight436.90 g/mol
Exact Mass436.14
IUPAC Name4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide
SMILESCC1CN(C(=O)Nc2cccnn2)CCC1=Cc1cccc(Oc2ncc(Cl)cn2)c1
InChIInChI=1S/C22H21ClN6O2/c1-15-14-29(22(30)27-20-6-3-8-26-28-20)9-7-17(15)10-16-4-2-5-19(11-16)31-21-24-12-18(23)13-25-21/h2-6,8,10-13,15H,7,9,14H2,1H3,(H,27,28,30)
InChIKeyOXWSSBMKFWSXMH-UHFFFAOYSA-N
XLogP4.67
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-3-methyl-N-pyridin-3-ylpiperidine-1-carboxamide
CID 66883931
4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-methylpiperidine-1-carboxamide
CID 66885660
4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylpiperidine-1-carboxamide
CID 66885362
4-[(3,4-dichlorophenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide
CID 66883046
4-[(3-fluorophenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide
CID 66883815
(4E)-4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide
CID 67228281
(4E)-3-methyl-N-pyridazin-3-yl-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide
CID 66897615
(4E)-4-[(3-chloro-5-methylphenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide
CID 66884160
3-methyl-N-pyridazin-3-yl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide
CID 66885968
4-[[3-[(5-chloro-2-pyridinyl)oxy]phenyl]methylidene]-N-(6-methoxy-3-pyridinyl)-3-methylpiperidine-1-carboxamide
CID 66885355
4-[[3-(5-cyclopropylpyrimidin-2-yl)oxyphenyl]methylidene]-3-methyl-N-(5-methyl-3-pyridinyl)piperidine-1-carboxamide
CID 66884842
4-[[3-(5-cyclopropylpyrimidin-2-yl)oxyphenyl]methylidene]-N-(6-methoxy-3-pyridinyl)-3-methylpiperidine-1-carboxamide
CID 66885631

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide?
The IUPAC name of 4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide (CID 66885490) is 4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide is CC1CN(C(=O)Nc2cccnn2)CCC1=Cc1cccc(Oc2ncc(Cl)cn2)c1.
What is the InChIKey of 4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide?
The InChIKey is OXWSSBMKFWSXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-15-14-29(22(30)27-20-6-3-8-26-28-20)9-7-17(15)10-16-4-2-5-19(11-16)31-21-24-12-18(23)13-25-21/h2-6,8,10-13,15H,7,9,14H2,1H3,(H,27,28,30).
What are the key properties of 4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide?
4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide has a molecular weight of 436.90 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide is sourced from PubChem (CID 66885490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).