3-[[2-(methoxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile

C16H18N4O — CID 34002514

IUPAC3-[[2-(methoxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCOCc1ccccc1CNc1nnc(C)c(C)c1C#N
InChIInChI=1S/C16H18N4O/c1-11-12(2)19-20-16(15(11)8-17)18-9-13-6-4-5-7-14(13)10-21-3/h4-7H,9-10H2,1-3H3,(H,18,20)
InChIKeyCKEVGBJVCVAJJN-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.72
Rot. Bonds5

About 3-[[2-(methoxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile

3-[[2-(methoxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 34002514) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-[[2-(methoxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[2-(methoxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID34002514
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name3-[[2-(methoxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCOCc1ccccc1CNc1nnc(C)c(C)c1C#N
InChIInChI=1S/C16H18N4O/c1-11-12(2)19-20-16(15(11)8-17)18-9-13-6-4-5-7-14(13)10-21-3/h4-7H,9-10H2,1-3H3,(H,18,20)
InChIKeyCKEVGBJVCVAJJN-UHFFFAOYSA-N
XLogP2.72
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(methoxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[2-(methoxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile (CID 34002514) is 3-[[2-(methoxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[2-(methoxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[2-(methoxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile is COCc1ccccc1CNc1nnc(C)c(C)c1C#N.
What is the InChIKey of 3-[[2-(methoxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is CKEVGBJVCVAJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-11-12(2)19-20-16(15(11)8-17)18-9-13-6-4-5-7-14(13)10-21-3/h4-7H,9-10H2,1-3H3,(H,18,20).
What are the key properties of 3-[[2-(methoxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[[2-(methoxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 282.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(methoxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 34002514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).