6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate

C39H39Cl2N7O5 — CID 167697965

IUPAC6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate
SMILESC.COC(=O)c1ccc(Cc2cccc(Cl)c2)cn1.Cn1nc(CC(=O)c2ccc(Cc3cccc(Cl)c3)cn2)ccc1=O.Cn1nc(N)ccc1=O
InChIInChI=1S/C19H16ClN3O2.C14H12ClNO2.C5H7N3O.CH4/c1-23-19(25)8-6-16(22-23)11-18(24)17-7-5-14(12-21-17)9-13-3-2-4-15(20)10-13;1-18-14(17)13-6-5-11(9-16-13)7-10-3-2-4-12(15)8-10;1-8-5(9)3-2-4(6)7-8;/h2-8,10,12H,9,11H2,1H3;2-6,8-9H,7H2,1H3;2-3H,1H3,(H2,6,7);1H4
InChIKeyXYIDNXRNOOCELW-UHFFFAOYSA-N
MW756.69 g/mol
LogP5.96
Rot. Bonds8

About 6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate

6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate (PubChem CID 167697965) has the molecular formula C39H39Cl2N7O5 and a molecular weight of 756.69 g/mol. Its IUPAC name is 6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate
PubChem CID167697965
Molecular FormulaC39H39Cl2N7O5
Molecular Weight756.69 g/mol
Exact Mass755.24
IUPAC Name6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate
SMILESC.COC(=O)c1ccc(Cc2cccc(Cl)c2)cn1.Cn1nc(CC(=O)c2ccc(Cc3cccc(Cl)c3)cn2)ccc1=O.Cn1nc(N)ccc1=O
InChIInChI=1S/C19H16ClN3O2.C14H12ClNO2.C5H7N3O.CH4/c1-23-19(25)8-6-16(22-23)11-18(24)17-7-5-14(12-21-17)9-13-3-2-4-15(20)10-13;1-18-14(17)13-6-5-11(9-16-13)7-10-3-2-4-12(15)8-10;1-8-5(9)3-2-4(6)7-8;/h2-8,10,12H,9,11H2,1H3;2-6,8-9H,7H2,1H3;2-3H,1H3,(H2,6,7);1H4
InChIKeyXYIDNXRNOOCELW-UHFFFAOYSA-N
XLogP5.96
TPSA164.95 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.69
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

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2-[2-[4-(Bromomethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one
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2-Chloro-4-phenylpyridine;methyl 4-phenylpyridine-2-carboxylate
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2-[3-[(3R,6S)-5-amino-3-methyl-6-phenyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(3R,6R)-5-amino-3-methyl-6-phenyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
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Methyl 6-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]acetyl]pyridazine-3-carboxylate
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6-amino-2-methyl-4,5-dihydropyridazin-3-one;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;methane;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate
CID 167560274
5-Amino-1-methylpyridin-2-one;1-(bromomethyl)-3-chlorobenzene;5-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-methylpyridin-2-one;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
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6-Amino-2-methylpyridazin-3-one;6-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate
CID 167632645
6-Amino-2-methyl-4,5-dihydropyridazin-3-one;2,6-dimethyl-4,5-dihydropyridazin-3-one;6-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methane;methyl 5-[(3-fluorophenyl)methyl]pyridine-2-carboxylate;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;2-methylpropan-2-ol
CID 167639403
6-Amino-2-methylpyridazin-3-one;6-[2-[6-[(3-chlorophenyl)methyl]pyridazin-3-yl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methyl 6-[(3-chlorophenyl)methyl]pyridazine-3-carboxylate
CID 167664989
(5-amino-2-pyridinyl)methanol;5-[(3-chlorophenyl)methyl]-N-[6-(hydroxymethyl)-3-pyridinyl]pyridine-2-carboxamide;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate
CID 167694406

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate?
The IUPAC name of 6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate (CID 167697965) is 6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate.
What is the SMILES notation for 6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate?
The canonical SMILES for 6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate is C.COC(=O)c1ccc(Cc2cccc(Cl)c2)cn1.Cn1nc(CC(=O)c2ccc(Cc3cccc(Cl)c3)cn2)ccc1=O.Cn1nc(N)ccc1=O.
What is the InChIKey of 6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate?
The InChIKey is XYIDNXRNOOCELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2.C14H12ClNO2.C5H7N3O.CH4/c1-23-19(25)8-6-16(22-23)11-18(24)17-7-5-14(12-21-17)9-13-3-2-4-15(20)10-13;1-18-14(17)13-6-5-11(9-16-13)7-10-3-2-4-12(15)8-10;1-8-5(9)3-2-4(6)7-8;/h2-8,10,12H,9,11H2,1H3;2-6,8-9H,7H2,1H3;2-3H,1H3,(H2,6,7);1H4.
What are the key properties of 6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate?
6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate has a molecular weight of 756.69 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methylpyridazin-3-one;6-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one;methane;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 167697965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).