3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile

C16H24N4O — CID 129001933

IUPAC3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NC[C@H]2CCO[C@@H]2C(C)(C)C)c(C#N)c1C
InChIInChI=1S/C16H24N4O/c1-10-11(2)19-20-15(13(10)8-17)18-9-12-6-7-21-14(12)16(3,4)5/h12,14H,6-7,9H2,1-5H3,(H,18,20)/t12-,14+/m1/s1
InChIKeyBTEHKHCIHUFBKF-OCCSQVGLSA-N
MW288.39 g/mol
LogP2.83
Rot. Bonds3

About 3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile

3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 129001933) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID129001933
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NC[C@H]2CCO[C@@H]2C(C)(C)C)c(C#N)c1C
InChIInChI=1S/C16H24N4O/c1-10-11(2)19-20-15(13(10)8-17)18-9-12-6-7-21-14(12)16(3,4)5/h12,14H,6-7,9H2,1-5H3,(H,18,20)/t12-,14+/m1/s1
InChIKeyBTEHKHCIHUFBKF-OCCSQVGLSA-N
XLogP2.83
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-dimethyl-3-[(2-methylcyclopropyl)methylamino]pyridazine-4-carbonitrile
CID 47280760
5,6-dimethyl-3-[[(2S)-oxolan-2-yl]methylamino]pyridazine-4-carbonitrile
CID 31535231
5,6-dimethyl-3-[[(2R)-oxolan-2-yl]methylamino]pyridazine-4-carbonitrile
CID 31535232
5,6-dimethyl-3-(oxolan-3-ylmethylamino)pyridazine-4-carbonitrile
CID 47184936
3-(2-bicyclo[2.2.1]heptanylmethylamino)-5,6-dimethylpyridazine-4-carbonitrile
CID 62734597
3-(2,2-dimethylpropylamino)-5,6-dimethylpyridazine-4-carbonitrile
CID 55139329
5,6-dimethyl-3-(prop-2-ynylamino)pyridazine-4-carbonitrile
CID 61096643
3-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 167762282
5,6-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]pyridazine-4-carbonitrile
CID 133459266
5,6-dimethyl-3-(2,3,3-trimethylbutylamino)pyridazine-4-carbonitrile
CID 78966585
3-[3-(2-hydroxycyclohexyl)propylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 126796537
5,6-dimethyl-3-[(2-methyl-2-morpholin-4-ylbutyl)amino]pyridazine-4-carbonitrile
CID 51079462

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile (CID 129001933) is 3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NC[C@H]2CCO[C@@H]2C(C)(C)C)c(C#N)c1C.
What is the InChIKey of 3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is BTEHKHCIHUFBKF-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H24N4O/c1-10-11(2)19-20-15(13(10)8-17)18-9-12-6-7-21-14(12)16(3,4)5/h12,14H,6-7,9H2,1-5H3,(H,18,20)/t12-,14+/m1/s1.
What are the key properties of 3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 288.39 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 129001933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).