2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

C19H24N4O3 — CID 9234677

IUPAC2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCOc1cc(C)c(CN(C)Cn2nc(C)c(C)c(C#N)c2=O)cc1OC
InChIInChI=1S/C19H24N4O3/c1-12-7-17(25-5)18(26-6)8-15(12)10-22(4)11-23-19(24)16(9-20)13(2)14(3)21-23/h7-8H,10-11H2,1-6H3
InChIKeyXWVFTXVQOWYPHZ-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.15
Rot. Bonds6

About 2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 9234677) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID9234677
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCOc1cc(C)c(CN(C)Cn2nc(C)c(C)c(C#N)c2=O)cc1OC
InChIInChI=1S/C19H24N4O3/c1-12-7-17(25-5)18(26-6)8-15(12)10-22(4)11-23-19(24)16(9-20)13(2)14(3)21-23/h7-8H,10-11H2,1-6H3
InChIKeyXWVFTXVQOWYPHZ-UHFFFAOYSA-N
XLogP2.15
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9236570
2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]isoindole-1,3-dione
CID 9234059
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9380332
3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propan-1-ol
CID 115216939
(3aR,7aS)-2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9234352
2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9380365
[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methanol
CID 115229170
2-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9318110
2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 42955366
2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)-N-(2-cyanopropan-2-yl)-N-methylacetamide
CID 51099156
1-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5-methylindole-2,3-dione
CID 9234389
2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 51077719

Frequently Asked Questions

What is the IUPAC name of 2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 9234677) is 2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is COc1cc(C)c(CN(C)Cn2nc(C)c(C)c(C#N)c2=O)cc1OC.
What is the InChIKey of 2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is XWVFTXVQOWYPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-12-7-17(25-5)18(26-6)8-15(12)10-22(4)11-23-19(24)16(9-20)13(2)14(3)21-23/h7-8H,10-11H2,1-6H3.
What are the key properties of 2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 356.43 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 9234677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).