3-[[(2S)-4-(dimethylamino)butan-2-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile

C13H21N5 — CID 94227150

IUPAC3-[[(2S)-4-(dimethylamino)butan-2-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N[C@@H](C)CCN(C)C)c(C#N)c1C
InChIInChI=1S/C13H21N5/c1-9(6-7-18(4)5)15-13-12(8-14)10(2)11(3)16-17-13/h9H,6-7H2,1-5H3,(H,15,17)/t9-/m0/s1
InChIKeyZXOFWSFFMVDBKL-VIFPVBQESA-N
MW247.35 g/mol
LogP1.72
Rot. Bonds5

About 3-[[(2S)-4-(dimethylamino)butan-2-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile

3-[[(2S)-4-(dimethylamino)butan-2-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 94227150) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 3-[[(2S)-4-(dimethylamino)butan-2-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[(2S)-4-(dimethylamino)butan-2-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID94227150
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name3-[[(2S)-4-(dimethylamino)butan-2-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N[C@@H](C)CCN(C)C)c(C#N)c1C
InChIInChI=1S/C13H21N5/c1-9(6-7-18(4)5)15-13-12(8-14)10(2)11(3)16-17-13/h9H,6-7H2,1-5H3,(H,15,17)/t9-/m0/s1
InChIKeyZXOFWSFFMVDBKL-VIFPVBQESA-N
XLogP1.72
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-dimethyl-3-(5-methylhexan-2-ylamino)pyridazine-4-carbonitrile
CID 47394896
5,6-dimethyl-3-(pent-4-en-2-ylamino)pyridazine-4-carbonitrile
CID 115631606
5,6-dimethyl-3-(1-phenylpropan-2-ylamino)pyridazine-4-carbonitrile
CID 63010424
5,6-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridazine-4-carbonitrile
CID 62639917
3-(3,3-dimethylbutan-2-ylamino)-5,6-dimethylpyridazine-4-carbonitrile
CID 104828361
3-[(4-hydroxy-3-methylbutan-2-yl)amino]-5,6-dimethylpyridazine-4-carbonitrile
CID 115644030
5,6-dimethyl-3-[1-(4-methylphenyl)ethylamino]pyridazine-4-carbonitrile
CID 60968436
5,6-dimethyl-3-(2,3,3-trimethylbutylamino)pyridazine-4-carbonitrile
CID 78966585
3-(2,2-dimethylpropylamino)-5,6-dimethylpyridazine-4-carbonitrile
CID 55139329
5,6-dimethyl-3-(prop-2-ynylamino)pyridazine-4-carbonitrile
CID 61096643
3-[2-(dimethylamino)ethoxy]-5,6-dimethylpyridazine-4-carbonitrile
CID 61098653
5,6-dimethyl-3-[1-(1,3-thiazol-2-yl)ethylamino]pyridazine-4-carbonitrile
CID 63613595

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-4-(dimethylamino)butan-2-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[(2S)-4-(dimethylamino)butan-2-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile (CID 94227150) is 3-[[(2S)-4-(dimethylamino)butan-2-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[(2S)-4-(dimethylamino)butan-2-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[(2S)-4-(dimethylamino)butan-2-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(N[C@@H](C)CCN(C)C)c(C#N)c1C.
What is the InChIKey of 3-[[(2S)-4-(dimethylamino)butan-2-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is ZXOFWSFFMVDBKL-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21N5/c1-9(6-7-18(4)5)15-13-12(8-14)10(2)11(3)16-17-13/h9H,6-7H2,1-5H3,(H,15,17)/t9-/m0/s1.
What are the key properties of 3-[[(2S)-4-(dimethylamino)butan-2-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[[(2S)-4-(dimethylamino)butan-2-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 247.35 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-4-(dimethylamino)butan-2-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 94227150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).