5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridazin-3-one

C21H21ClN4O3 — CID 71730533

IUPAC5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridazin-3-one
SMILESCNCc1ccc(C(=O)Cn2ncc(OCc3ccc(Cl)cn3)cc2=O)c(C)c1
InChIInChI=1S/C21H21ClN4O3/c1-14-7-15(9-23-2)3-6-19(14)20(27)12-26-21(28)8-18(11-25-26)29-13-17-5-4-16(22)10-24-17/h3-8,10-11,23H,9,12-13H2,1-2H3
InChIKeyOCFBSCPPOAMHOM-UHFFFAOYSA-N
MW412.88 g/mol
LogP2.78
Rot. Bonds8

About 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridazin-3-one

5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridazin-3-one (PubChem CID 71730533) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridazin-3-one.

Molecular Properties

Compound Name5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridazin-3-one
PubChem CID71730533
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridazin-3-one
SMILESCNCc1ccc(C(=O)Cn2ncc(OCc3ccc(Cl)cn3)cc2=O)c(C)c1
InChIInChI=1S/C21H21ClN4O3/c1-14-7-15(9-23-2)3-6-19(14)20(27)12-26-21(28)8-18(11-25-26)29-13-17-5-4-16(22)10-24-17/h3-8,10-11,23H,9,12-13H2,1-2H3
InChIKeyOCFBSCPPOAMHOM-UHFFFAOYSA-N
XLogP2.78
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-[(5-Chloro-2-pyridinyl)methoxy]-1-[2-[4-[(dimethylamino)methyl]phenyl]-2-oxoethyl]pyridin-2-one
CID 44193451
5-[(5-Bromo-2-pyridinyl)methoxy]-2-[2-[4-[(dimethylamino)methyl]phenyl]-2-oxoethyl]pyridazin-3-one
CID 44193625
2-(2-(4-((dimethylamino)methyl)-2-methylphenyl)-2-oxoethyl)-5-((5-methoxypyridin-2-yl)methoxy)pyridazin-3(2H)-one
CID 71714121
5-[(5-Chloro-2-pyridinyl)methoxy]-2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one
CID 71730661
5-[(5-Bromo-2-pyridinyl)methoxy]-2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one
CID 71730663
4-[(5-Chloro-2-pyridinyl)methoxy]-1-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one
CID 71731948
4-(5-Bromo-pyridin-2-ylmethoxy)-1-[2-(4-dimethylaminomethyl-2-methyl-phenyl)-2-oxo-ethyl]-1H-pyridin-2-one
CID 71732078
1-[2-[4-[(Dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one
CID 91759552
5-[(5-Chloro-2-pyridinyl)methoxy]-2-[2-[4-[(dimethylamino)methyl]phenyl]-2-oxoethyl]pyridazin-3-one
CID 122184885
4-[(5-Bromo-2-pyridinyl)methoxy]-1-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridin-2-one
CID 71730133
4-[(5-Bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridin-2-one
CID 71730135
4-[(5-Bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]-2-oxoethyl]pyridin-2-one
CID 71730264

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridazin-3-one?
The IUPAC name of 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridazin-3-one (CID 71730533) is 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridazin-3-one.
What is the SMILES notation for 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridazin-3-one?
The canonical SMILES for 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridazin-3-one is CNCc1ccc(C(=O)Cn2ncc(OCc3ccc(Cl)cn3)cc2=O)c(C)c1.
What is the InChIKey of 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridazin-3-one?
The InChIKey is OCFBSCPPOAMHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-14-7-15(9-23-2)3-6-19(14)20(27)12-26-21(28)8-18(11-25-26)29-13-17-5-4-16(22)10-24-17/h3-8,10-11,23H,9,12-13H2,1-2H3.
What are the key properties of 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridazin-3-one?
5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridazin-3-one has a molecular weight of 412.88 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 71730533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).