3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carboximidamide

C13H21N5O — CID 102781482

IUPAC3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carboximidamide
SMILES[H]/N=C(\N)c1c(N2CCC(C)C2CO)nnc(C)c1C
InChIInChI=1S/C13H21N5O/c1-7-4-5-18(10(7)6-19)13-11(12(14)15)8(2)9(3)16-17-13/h7,10,19H,4-6H2,1-3H3,(H3,14,15)
InChIKeyOAXNPMDCWMKPDD-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.58
Rot. Bonds3

About 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carboximidamide

3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carboximidamide (PubChem CID 102781482) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carboximidamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carboximidamide
PubChem CID102781482
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carboximidamide
SMILES[H]/N=C(\N)c1c(N2CCC(C)C2CO)nnc(C)c1C
InChIInChI=1S/C13H21N5O/c1-7-4-5-18(10(7)6-19)13-11(12(14)15)8(2)9(3)16-17-13/h7,10,19H,4-6H2,1-3H3,(H3,14,15)
InChIKeyOAXNPMDCWMKPDD-UHFFFAOYSA-N
XLogP0.58
TPSA99.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carboximidamide?
The IUPAC name of 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carboximidamide (CID 102781482) is 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carboximidamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carboximidamide?
The canonical SMILES for 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carboximidamide is [H]/N=C(\N)c1c(N2CCC(C)C2CO)nnc(C)c1C.
What is the InChIKey of 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carboximidamide?
The InChIKey is OAXNPMDCWMKPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-7-4-5-18(10(7)6-19)13-11(12(14)15)8(2)9(3)16-17-13/h7,10,19H,4-6H2,1-3H3,(H3,14,15).
What are the key properties of 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carboximidamide?
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carboximidamide has a molecular weight of 263.34 g/mol, XLogP of 0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carboximidamide is sourced from PubChem (CID 102781482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).