N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-5,6-dimethylpyridazine-4-carboximidamide

C12H21N5O2 — CID 136785587

IUPACN'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-5,6-dimethylpyridazine-4-carboximidamide
SMILESCc1nnc(N(C)C(C)(C)CO)c(C(N)=NO)c1C
InChIInChI=1S/C12H21N5O2/c1-7-8(2)14-15-11(9(7)10(13)16-19)17(5)12(3,4)6-18/h18-19H,6H2,1-5H3,(H2,13,16)
InChIKeyMCYFXUZVWGMAIP-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.40
Rot. Bonds4

About N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-5,6-dimethylpyridazine-4-carboximidamide

N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-5,6-dimethylpyridazine-4-carboximidamide (PubChem CID 136785587) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-5,6-dimethylpyridazine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-5,6-dimethylpyridazine-4-carboximidamide
PubChem CID136785587
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC NameN'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-5,6-dimethylpyridazine-4-carboximidamide
SMILESCc1nnc(N(C)C(C)(C)CO)c(C(N)=NO)c1C
InChIInChI=1S/C12H21N5O2/c1-7-8(2)14-15-11(9(7)10(13)16-19)17(5)12(3,4)6-18/h18-19H,6H2,1-5H3,(H2,13,16)
InChIKeyMCYFXUZVWGMAIP-UHFFFAOYSA-N
XLogP0.40
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-5,6-dimethyl-3-[methyl(2-methylpropyl)amino]pyridazine-4-carboximidamide
CID 136924807
3-[bis(2-hydroxyethyl)amino]-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide
CID 136924679
3-[2,2-difluoroethyl(methyl)amino]-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide
CID 137001921
N'-hydroxy-3-[1-hydroxypropan-2-yl(methyl)amino]-5,6-dimethylpyridazine-4-carboximidamide
CID 136951845
N'-hydroxy-5,6-dimethyl-3-(N-methylanilino)pyridazine-4-carboximidamide
CID 136924769
5,6-dimethyl-3-[methyl(2-methylbutan-2-yl)amino]pyridazine-4-carbothioamide
CID 63958918
N'-hydroxy-5,6-dimethyl-3-[methyl(thiolan-3-yl)amino]pyridazine-4-carboximidamide
CID 136924813
N'-hydroxy-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 104863970
3-chloro-N'-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzenecarboximidamide
CID 113475743
N'-hydroxy-5,6-dimethyl-3-(3-methylbutoxy)pyridazine-4-carboximidamide
CID 136924886
N'-hydroxy-5,6-dimethyl-3-(3-methylbutylsulfanyl)pyridazine-4-carboximidamide
CID 136806077
N'-hydroxy-5,6-dimethyl-3-propoxypyridazine-4-carboximidamide
CID 136924927

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-5,6-dimethylpyridazine-4-carboximidamide?
The IUPAC name of N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-5,6-dimethylpyridazine-4-carboximidamide (CID 136785587) is N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-5,6-dimethylpyridazine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-5,6-dimethylpyridazine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-5,6-dimethylpyridazine-4-carboximidamide is Cc1nnc(N(C)C(C)(C)CO)c(C(N)=NO)c1C.
What is the InChIKey of N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-5,6-dimethylpyridazine-4-carboximidamide?
The InChIKey is MCYFXUZVWGMAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-7-8(2)14-15-11(9(7)10(13)16-19)17(5)12(3,4)6-18/h18-19H,6H2,1-5H3,(H2,13,16).
What are the key properties of N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-5,6-dimethylpyridazine-4-carboximidamide?
N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-5,6-dimethylpyridazine-4-carboximidamide has a molecular weight of 267.33 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-5,6-dimethylpyridazine-4-carboximidamide is sourced from PubChem (CID 136785587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).