2-benzyl-6-chloropyridazin-3-one;2-benzyl-6-[(5,6-dimethoxy-2-pyridinyl)amino]pyridazin-3-one;5,6-dimethoxypyridin-2-amine;methane

C37H41ClN8O6 — CID 157187934

IUPAC2-benzyl-6-chloropyridazin-3-one;2-benzyl-6-[(5,6-dimethoxy-2-pyridinyl)amino]pyridazin-3-one;5,6-dimethoxypyridin-2-amine;methane
SMILESC.COc1ccc(N)nc1OC.COc1ccc(Nc2ccc(=O)n(Cc3ccccc3)n2)nc1OC.O=c1ccc(Cl)nn1Cc1ccccc1
InChIInChI=1S/C18H18N4O3.C11H9ClN2O.C7H10N2O2.CH4/c1-24-14-8-9-15(20-18(14)25-2)19-16-10-11-17(23)22(21-16)12-13-6-4-3-5-7-13;12-10-6-7-11(15)14(13-10)8-9-4-2-1-3-5-9;1-10-5-3-4-6(8)9-7(5)11-2;/h3-11H,12H2,1-2H3,(H,19,20,21);1-7H,8H2;3-4H,1-2H3,(H2,8,9);1H4
InChIKeyAPIOPUCZFZLMGJ-UHFFFAOYSA-N
MW729.24 g/mol
LogP5.71
Rot. Bonds10

About 2-benzyl-6-chloropyridazin-3-one;2-benzyl-6-[(5,6-dimethoxy-2-pyridinyl)amino]pyridazin-3-one;5,6-dimethoxypyridin-2-amine;methane

2-benzyl-6-chloropyridazin-3-one;2-benzyl-6-[(5,6-dimethoxy-2-pyridinyl)amino]pyridazin-3-one;5,6-dimethoxypyridin-2-amine;methane (PubChem CID 157187934) has the molecular formula C37H41ClN8O6 and a molecular weight of 729.24 g/mol. Its IUPAC name is 2-benzyl-6-chloropyridazin-3-one;2-benzyl-6-[(5,6-dimethoxy-2-pyridinyl)amino]pyridazin-3-one;5,6-dimethoxypyridin-2-amine;methane.

Molecular Properties

Compound Name2-benzyl-6-chloropyridazin-3-one;2-benzyl-6-[(5,6-dimethoxy-2-pyridinyl)amino]pyridazin-3-one;5,6-dimethoxypyridin-2-amine;methane
PubChem CID157187934
Molecular FormulaC37H41ClN8O6
Molecular Weight729.24 g/mol
Exact Mass728.28
IUPAC Name2-benzyl-6-chloropyridazin-3-one;2-benzyl-6-[(5,6-dimethoxy-2-pyridinyl)amino]pyridazin-3-one;5,6-dimethoxypyridin-2-amine;methane
SMILESC.COc1ccc(N)nc1OC.COc1ccc(Nc2ccc(=O)n(Cc3ccccc3)n2)nc1OC.O=c1ccc(Cl)nn1Cc1ccccc1
InChIInChI=1S/C18H18N4O3.C11H9ClN2O.C7H10N2O2.CH4/c1-24-14-8-9-15(20-18(14)25-2)19-16-10-11-17(23)22(21-16)12-13-6-4-3-5-7-13;12-10-6-7-11(15)14(13-10)8-9-4-2-1-3-5-9;1-10-5-3-4-6(8)9-7(5)11-2;/h3-11H,12H2,1-2H3,(H,19,20,21);1-7H,8H2;3-4H,1-2H3,(H2,8,9);1H4
InChIKeyAPIOPUCZFZLMGJ-UHFFFAOYSA-N
XLogP5.71
TPSA170.53 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.24
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

2-Benzyl-6-((5,6-dimethoxypyridin-2-yl)amino)pyridazin-3(2H)-one
CID 76683950
2-Benzyl-6-chloropyridazin-3-one;2-benzyl-6-[(5,6-dimethoxy-2-pyridinyl)amino]pyridazin-3-one;5,6-dimethoxypyridin-2-amine
CID 160937053
2-chloro-5-[(3-chlorophenyl)methoxy]pyridine;N-[5-[(3-chlorophenyl)methoxy]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxamide
CID 167550035

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-chloropyridazin-3-one;2-benzyl-6-[(5,6-dimethoxy-2-pyridinyl)amino]pyridazin-3-one;5,6-dimethoxypyridin-2-amine;methane?
The IUPAC name of 2-benzyl-6-chloropyridazin-3-one;2-benzyl-6-[(5,6-dimethoxy-2-pyridinyl)amino]pyridazin-3-one;5,6-dimethoxypyridin-2-amine;methane (CID 157187934) is 2-benzyl-6-chloropyridazin-3-one;2-benzyl-6-[(5,6-dimethoxy-2-pyridinyl)amino]pyridazin-3-one;5,6-dimethoxypyridin-2-amine;methane.
What is the SMILES notation for 2-benzyl-6-chloropyridazin-3-one;2-benzyl-6-[(5,6-dimethoxy-2-pyridinyl)amino]pyridazin-3-one;5,6-dimethoxypyridin-2-amine;methane?
The canonical SMILES for 2-benzyl-6-chloropyridazin-3-one;2-benzyl-6-[(5,6-dimethoxy-2-pyridinyl)amino]pyridazin-3-one;5,6-dimethoxypyridin-2-amine;methane is C.COc1ccc(N)nc1OC.COc1ccc(Nc2ccc(=O)n(Cc3ccccc3)n2)nc1OC.O=c1ccc(Cl)nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-chloropyridazin-3-one;2-benzyl-6-[(5,6-dimethoxy-2-pyridinyl)amino]pyridazin-3-one;5,6-dimethoxypyridin-2-amine;methane?
The InChIKey is APIOPUCZFZLMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3.C11H9ClN2O.C7H10N2O2.CH4/c1-24-14-8-9-15(20-18(14)25-2)19-16-10-11-17(23)22(21-16)12-13-6-4-3-5-7-13;12-10-6-7-11(15)14(13-10)8-9-4-2-1-3-5-9;1-10-5-3-4-6(8)9-7(5)11-2;/h3-11H,12H2,1-2H3,(H,19,20,21);1-7H,8H2;3-4H,1-2H3,(H2,8,9);1H4.
What are the key properties of 2-benzyl-6-chloropyridazin-3-one;2-benzyl-6-[(5,6-dimethoxy-2-pyridinyl)amino]pyridazin-3-one;5,6-dimethoxypyridin-2-amine;methane?
2-benzyl-6-chloropyridazin-3-one;2-benzyl-6-[(5,6-dimethoxy-2-pyridinyl)amino]pyridazin-3-one;5,6-dimethoxypyridin-2-amine;methane has a molecular weight of 729.24 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-chloropyridazin-3-one;2-benzyl-6-[(5,6-dimethoxy-2-pyridinyl)amino]pyridazin-3-one;5,6-dimethoxypyridin-2-amine;methane is sourced from PubChem (CID 157187934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).