3-[[3-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile

C15H16N4O — CID 78942067

IUPAC3-[[3-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCc2cccc(CO)c2)c(C#N)c1C
InChIInChI=1S/C15H16N4O/c1-10-11(2)18-19-15(14(10)7-16)17-8-12-4-3-5-13(6-12)9-20/h3-6,20H,8-9H2,1-2H3,(H,17,19)
InChIKeyYTDKPVSLJNOCNY-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.07
Rot. Bonds4

About 3-[[3-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile

3-[[3-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 78942067) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[[3-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[3-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID78942067
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name3-[[3-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCc2cccc(CO)c2)c(C#N)c1C
InChIInChI=1S/C15H16N4O/c1-10-11(2)18-19-15(14(10)7-16)17-8-12-4-3-5-13(6-12)9-20/h3-6,20H,8-9H2,1-2H3,(H,17,19)
InChIKeyYTDKPVSLJNOCNY-UHFFFAOYSA-N
XLogP2.07
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 107232346
3-[(3-methoxyphenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 31535514
3-[(4-chlorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 31535199
2-[[3-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridine-3-carbonitrile
CID 131894195
3-(furan-3-ylmethylamino)-5,6-dimethylpyridazine-4-carbonitrile
CID 47282315
3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 133314857
3-(3-ethylanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 31535423
2-[[3-(hydroxymethyl)phenyl]methylamino]pyridine-3-carbonitrile
CID 63311555
5,6-dimethyl-3-(2-pyridin-3-ylethylamino)pyridazine-4-carbonitrile
CID 36722480
[3-[[(5-fluoro-6-methylpyrimidin-4-yl)amino]methyl]phenyl]methanol
CID 113232104
[3-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]phenyl]methanol
CID 65419281
3-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
CID 133473151

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[3-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile (CID 78942067) is 3-[[3-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[3-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[3-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NCc2cccc(CO)c2)c(C#N)c1C.
What is the InChIKey of 3-[[3-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is YTDKPVSLJNOCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-10-11(2)18-19-15(14(10)7-16)17-8-12-4-3-5-13(6-12)9-20/h3-6,20H,8-9H2,1-2H3,(H,17,19).
What are the key properties of 3-[[3-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[[3-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 268.32 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 78942067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).