3-[(2-ethyl-2-hydroxybutyl)amino]-5,6-dimethylpyridazine-4-carbonitrile

C13H20N4O — CID 78982316

IUPAC3-[(2-ethyl-2-hydroxybutyl)amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCCC(O)(CC)CNc1nnc(C)c(C)c1C#N
InChIInChI=1S/C13H20N4O/c1-5-13(18,6-2)8-15-12-11(7-14)9(3)10(4)16-17-12/h18H,5-6,8H2,1-4H3,(H,15,17)
InChIKeyZPGFDZYVXQQNAX-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.93
Rot. Bonds5

About 3-[(2-ethyl-2-hydroxybutyl)amino]-5,6-dimethylpyridazine-4-carbonitrile

3-[(2-ethyl-2-hydroxybutyl)amino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 78982316) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-[(2-ethyl-2-hydroxybutyl)amino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(2-ethyl-2-hydroxybutyl)amino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID78982316
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name3-[(2-ethyl-2-hydroxybutyl)amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCCC(O)(CC)CNc1nnc(C)c(C)c1C#N
InChIInChI=1S/C13H20N4O/c1-5-13(18,6-2)8-15-12-11(7-14)9(3)10(4)16-17-12/h18H,5-6,8H2,1-4H3,(H,15,17)
InChIKeyZPGFDZYVXQQNAX-UHFFFAOYSA-N
XLogP1.93
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-2-hydroxybutyl)amino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[(2-ethyl-2-hydroxybutyl)amino]-5,6-dimethylpyridazine-4-carbonitrile (CID 78982316) is 3-[(2-ethyl-2-hydroxybutyl)amino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(2-ethyl-2-hydroxybutyl)amino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[(2-ethyl-2-hydroxybutyl)amino]-5,6-dimethylpyridazine-4-carbonitrile is CCC(O)(CC)CNc1nnc(C)c(C)c1C#N.
What is the InChIKey of 3-[(2-ethyl-2-hydroxybutyl)amino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is ZPGFDZYVXQQNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-5-13(18,6-2)8-15-12-11(7-14)9(3)10(4)16-17-12/h18H,5-6,8H2,1-4H3,(H,15,17).
What are the key properties of 3-[(2-ethyl-2-hydroxybutyl)amino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[(2-ethyl-2-hydroxybutyl)amino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 248.33 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-2-hydroxybutyl)amino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 78982316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).