3-[[(2S)-2-hydroxy-4-phenylbutyl]amino]-5,6-dimethylpyridazine-4-carbonitrile

C17H20N4O — CID 124881828

IUPAC3-[[(2S)-2-hydroxy-4-phenylbutyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NC[C@@H](O)CCc2ccccc2)c(C#N)c1C
InChIInChI=1S/C17H20N4O/c1-12-13(2)20-21-17(16(12)10-18)19-11-15(22)9-8-14-6-4-3-5-7-14/h3-7,15,22H,8-9,11H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKeyLTCXHRGZUHPXPL-HNNXBMFYSA-N
MW296.37 g/mol
LogP2.37
Rot. Bonds6

About 3-[[(2S)-2-hydroxy-4-phenylbutyl]amino]-5,6-dimethylpyridazine-4-carbonitrile

3-[[(2S)-2-hydroxy-4-phenylbutyl]amino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 124881828) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[[(2S)-2-hydroxy-4-phenylbutyl]amino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[(2S)-2-hydroxy-4-phenylbutyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID124881828
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name3-[[(2S)-2-hydroxy-4-phenylbutyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NC[C@@H](O)CCc2ccccc2)c(C#N)c1C
InChIInChI=1S/C17H20N4O/c1-12-13(2)20-21-17(16(12)10-18)19-11-15(22)9-8-14-6-4-3-5-7-14/h3-7,15,22H,8-9,11H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKeyLTCXHRGZUHPXPL-HNNXBMFYSA-N
XLogP2.37
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-hydroxy-4-phenylbutyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[(2S)-2-hydroxy-4-phenylbutyl]amino]-5,6-dimethylpyridazine-4-carbonitrile (CID 124881828) is 3-[[(2S)-2-hydroxy-4-phenylbutyl]amino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[(2S)-2-hydroxy-4-phenylbutyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[(2S)-2-hydroxy-4-phenylbutyl]amino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NC[C@@H](O)CCc2ccccc2)c(C#N)c1C.
What is the InChIKey of 3-[[(2S)-2-hydroxy-4-phenylbutyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is LTCXHRGZUHPXPL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-12-13(2)20-21-17(16(12)10-18)19-11-15(22)9-8-14-6-4-3-5-7-14/h3-7,15,22H,8-9,11H2,1-2H3,(H,19,21)/t15-/m0/s1.
What are the key properties of 3-[[(2S)-2-hydroxy-4-phenylbutyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[[(2S)-2-hydroxy-4-phenylbutyl]amino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 296.37 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-hydroxy-4-phenylbutyl]amino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 124881828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).