5,6-dimethyl-3-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]pyridazine-4-carbonitrile

C18H20N4O — CID 100841358

IUPAC5,6-dimethyl-3-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]pyridazine-4-carbonitrile
SMILESCc1nnc(N2C[C@H](C)O[C@@H](c3ccccc3)C2)c(C#N)c1C
InChIInChI=1S/C18H20N4O/c1-12-10-22(11-17(23-12)15-7-5-4-6-8-15)18-16(9-19)13(2)14(3)20-21-18/h4-8,12,17H,10-11H2,1-3H3/t12-,17+/m0/s1
InChIKeyBZHKXDSIMFBDMC-YVEFUNNKSA-N
MW308.39 g/mol
LogP2.93
Rot. Bonds2

About 5,6-dimethyl-3-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]pyridazine-4-carbonitrile

5,6-dimethyl-3-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]pyridazine-4-carbonitrile (PubChem CID 100841358) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 5,6-dimethyl-3-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]pyridazine-4-carbonitrile
PubChem CID100841358
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name5,6-dimethyl-3-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]pyridazine-4-carbonitrile
SMILESCc1nnc(N2C[C@H](C)O[C@@H](c3ccccc3)C2)c(C#N)c1C
InChIInChI=1S/C18H20N4O/c1-12-10-22(11-17(23-12)15-7-5-4-6-8-15)18-16(9-19)13(2)14(3)20-21-18/h4-8,12,17H,10-11H2,1-3H3/t12-,17+/m0/s1
InChIKeyBZHKXDSIMFBDMC-YVEFUNNKSA-N
XLogP2.93
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-5-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]-1,2-thiazole-4-carbonitrile
CID 95584097
3-(3,4-dimethoxypyrrolidin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile
CID 103533404
3-[(4aS,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 124729730
3-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 133338628
5-chloro-6-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]pyridine-3-carboxamide
CID 95584099
2-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]pyridine-3-carbonitrile
CID 133330522
5,6-dimethyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine-4-carbonitrile
CID 31535401
2-fluoro-6-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]benzonitrile
CID 133330519
5,6-dimethyl-3-[4-(2-phenylethoxy)piperidin-1-yl]pyridazine-4-carbonitrile
CID 56820781
2-methyl-6-phenyl-4-(tetrazolo[1,5-b]pyridazin-6-yl)morpholine
CID 47983394
5,6-dimethyl-3-pyrazol-1-ylpyridazine-4-carbonitrile
CID 55138325
2,6-dimethyl-4-(4-phenylphthalazin-1-yl)morpholine
CID 6414356

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]pyridazine-4-carbonitrile (CID 100841358) is 5,6-dimethyl-3-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]pyridazine-4-carbonitrile is Cc1nnc(N2C[C@H](C)O[C@@H](c3ccccc3)C2)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]pyridazine-4-carbonitrile?
The InChIKey is BZHKXDSIMFBDMC-YVEFUNNKSA-N. The full InChI is InChI=1S/C18H20N4O/c1-12-10-22(11-17(23-12)15-7-5-4-6-8-15)18-16(9-19)13(2)14(3)20-21-18/h4-8,12,17H,10-11H2,1-3H3/t12-,17+/m0/s1.
What are the key properties of 5,6-dimethyl-3-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]pyridazine-4-carbonitrile?
5,6-dimethyl-3-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]pyridazine-4-carbonitrile has a molecular weight of 308.39 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]pyridazine-4-carbonitrile is sourced from PubChem (CID 100841358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).