N'-hydroxy-3-[1-hydroxypropan-2-yl(methyl)amino]-5,6-dimethylpyridazine-4-carboximidamide

C11H19N5O2 — CID 136951845

IUPACN'-hydroxy-3-[1-hydroxypropan-2-yl(methyl)amino]-5,6-dimethylpyridazine-4-carboximidamide
SMILESCc1nnc(N(C)C(C)CO)c(C(N)=NO)c1C
InChIInChI=1S/C11H19N5O2/c1-6(5-17)16(4)11-9(10(12)15-18)7(2)8(3)13-14-11/h6,17-18H,5H2,1-4H3,(H2,12,15)
InChIKeyVUAYFNRFSSBQTG-UHFFFAOYSA-N
MW253.31 g/mol
LogP0.00
Rot. Bonds4

About N'-hydroxy-3-[1-hydroxypropan-2-yl(methyl)amino]-5,6-dimethylpyridazine-4-carboximidamide

N'-hydroxy-3-[1-hydroxypropan-2-yl(methyl)amino]-5,6-dimethylpyridazine-4-carboximidamide (PubChem CID 136951845) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is N'-hydroxy-3-[1-hydroxypropan-2-yl(methyl)amino]-5,6-dimethylpyridazine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[1-hydroxypropan-2-yl(methyl)amino]-5,6-dimethylpyridazine-4-carboximidamide
PubChem CID136951845
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC NameN'-hydroxy-3-[1-hydroxypropan-2-yl(methyl)amino]-5,6-dimethylpyridazine-4-carboximidamide
SMILESCc1nnc(N(C)C(C)CO)c(C(N)=NO)c1C
InChIInChI=1S/C11H19N5O2/c1-6(5-17)16(4)11-9(10(12)15-18)7(2)8(3)13-14-11/h6,17-18H,5H2,1-4H3,(H2,12,15)
InChIKeyVUAYFNRFSSBQTG-UHFFFAOYSA-N
XLogP0.00
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 50.00
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

4-(aminomethyl)-5,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridazin-3-amine
CID 55006781
5,6-Dimethyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carboximidamide
CID 61604380
2-[[4-(Aminomethyl)-5,6-diethylpyridazin-3-yl]-(2,2-difluoroethyl)amino]ethanol
CID 107478444
2-[[4-(Aminomethyl)-5,6-dimethylpyridazin-3-yl]-(2,2-difluoroethyl)amino]ethanol
CID 107478451
2-[[4-(Aminomethyl)-5,6-diethylpyridazin-3-yl]-(2,2,2-trifluoroethyl)amino]ethanol
CID 107478491
2-[[4-(Aminomethyl)-5,6-dimethylpyridazin-3-yl]-(2,2,2-trifluoroethyl)amino]ethanol
CID 107478497
3-[2,2-Difluoroethyl(2-hydroxyethyl)amino]-5,6-diethylpyridazine-4-carbonitrile
CID 107479571
5,6-Diethyl-3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbonitrile
CID 107479618
3-[2-Hydroxyethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carbonitrile
CID 107479633
3-[2,2-Difluoroethyl(2-hydroxyethyl)amino]-5,6-diethylpyridazine-4-carbothioamide
CID 107479832
3-[2,2-Difluoroethyl(2-hydroxyethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide
CID 107479841
3-[2-Hydroxyethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide
CID 107479876

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[1-hydroxypropan-2-yl(methyl)amino]-5,6-dimethylpyridazine-4-carboximidamide?
The IUPAC name of N'-hydroxy-3-[1-hydroxypropan-2-yl(methyl)amino]-5,6-dimethylpyridazine-4-carboximidamide (CID 136951845) is N'-hydroxy-3-[1-hydroxypropan-2-yl(methyl)amino]-5,6-dimethylpyridazine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-3-[1-hydroxypropan-2-yl(methyl)amino]-5,6-dimethylpyridazine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-3-[1-hydroxypropan-2-yl(methyl)amino]-5,6-dimethylpyridazine-4-carboximidamide is Cc1nnc(N(C)C(C)CO)c(C(N)=NO)c1C.
What is the InChIKey of N'-hydroxy-3-[1-hydroxypropan-2-yl(methyl)amino]-5,6-dimethylpyridazine-4-carboximidamide?
The InChIKey is VUAYFNRFSSBQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-6(5-17)16(4)11-9(10(12)15-18)7(2)8(3)13-14-11/h6,17-18H,5H2,1-4H3,(H2,12,15).
What are the key properties of N'-hydroxy-3-[1-hydroxypropan-2-yl(methyl)amino]-5,6-dimethylpyridazine-4-carboximidamide?
N'-hydroxy-3-[1-hydroxypropan-2-yl(methyl)amino]-5,6-dimethylpyridazine-4-carboximidamide has a molecular weight of 253.31 g/mol, XLogP of 0.00, 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-hydroxypropan-2-yl(methyl)amino]-5,6-dimethylpyridazine-4-carboximidamide is sourced from PubChem (CID 136951845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).