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

C36H37ClN8O6 — CID 160937053

IUPAC2-benzyl-6-chloropyridazin-3-one;2-benzyl-6-[(5,6-dimethoxy-2-pyridinyl)amino]pyridazin-3-one;5,6-dimethoxypyridin-2-amine
SMILESCOc1ccc(N)nc1OC.COc1ccc(Nc2ccc(=O)n(Cc3ccccc3)n2)nc1OC.O=c1ccc(Cl)nn1Cc1ccccc1
InChIInChI=1S/C18H18N4O3.C11H9ClN2O.C7H10N2O2/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)
InChIKeySTZZKPKHAZMCNY-UHFFFAOYSA-N
MW713.20 g/mol
LogP5.07
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

2-benzyl-6-chloropyridazin-3-one;2-benzyl-6-[(5,6-dimethoxy-2-pyridinyl)amino]pyridazin-3-one;5,6-dimethoxypyridin-2-amine (PubChem CID 160937053) has the molecular formula C36H37ClN8O6 and a molecular weight of 713.20 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.

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
PubChem CID160937053
Molecular FormulaC36H37ClN8O6
Molecular Weight713.20 g/mol
Exact Mass712.25
IUPAC Name2-benzyl-6-chloropyridazin-3-one;2-benzyl-6-[(5,6-dimethoxy-2-pyridinyl)amino]pyridazin-3-one;5,6-dimethoxypyridin-2-amine
SMILESCOc1ccc(N)nc1OC.COc1ccc(Nc2ccc(=O)n(Cc3ccccc3)n2)nc1OC.O=c1ccc(Cl)nn1Cc1ccccc1
InChIInChI=1S/C18H18N4O3.C11H9ClN2O.C7H10N2O2/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)
InChIKeySTZZKPKHAZMCNY-UHFFFAOYSA-N
XLogP5.07
TPSA170.53 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.20
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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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?
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 (CID 160937053) is 2-benzyl-6-chloropyridazin-3-one;2-benzyl-6-[(5,6-dimethoxy-2-pyridinyl)amino]pyridazin-3-one;5,6-dimethoxypyridin-2-amine.
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?
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 is 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?
The InChIKey is STZZKPKHAZMCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3.C11H9ClN2O.C7H10N2O2/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).
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?
2-benzyl-6-chloropyridazin-3-one;2-benzyl-6-[(5,6-dimethoxy-2-pyridinyl)amino]pyridazin-3-one;5,6-dimethoxypyridin-2-amine has a molecular weight of 713.20 g/mol, XLogP of 5.07, 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 is sourced from PubChem (CID 160937053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).