methyl 2-[4-[5-(dimethylamino)pyrimidin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate

C13H18N5O3S+ — CID 147125895

IUPACmethyl 2-[4-[5-(dimethylamino)pyrimidin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate
SMILESCOS(=O)(=O)CC[n+]1ccc(-c2ncc(N(C)C)cn2)cn1
InChIInChI=1S/C13H18N5O3S/c1-17(2)12-9-14-13(15-10-12)11-4-5-18(16-8-11)6-7-22(19,20)21-3/h4-5,8-10H,6-7H2,1-3H3/q+1
InChIKeyBPGOYSFVXTUKIW-UHFFFAOYSA-N
MW324.39 g/mol
LogP-0.13
Rot. Bonds6

About methyl 2-[4-[5-(dimethylamino)pyrimidin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate

methyl 2-[4-[5-(dimethylamino)pyrimidin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate (PubChem CID 147125895) has the molecular formula C13H18N5O3S+ and a molecular weight of 324.39 g/mol. Its IUPAC name is methyl 2-[4-[5-(dimethylamino)pyrimidin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Namemethyl 2-[4-[5-(dimethylamino)pyrimidin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate
PubChem CID147125895
Molecular FormulaC13H18N5O3S+
Molecular Weight324.39 g/mol
Exact Mass324.11
IUPAC Namemethyl 2-[4-[5-(dimethylamino)pyrimidin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate
SMILESCOS(=O)(=O)CC[n+]1ccc(-c2ncc(N(C)C)cn2)cn1
InChIInChI=1S/C13H18N5O3S/c1-17(2)12-9-14-13(15-10-12)11-4-5-18(16-8-11)6-7-22(19,20)21-3/h4-5,8-10H,6-7H2,1-3H3/q+1
InChIKeyBPGOYSFVXTUKIW-UHFFFAOYSA-N
XLogP-0.13
TPSA89.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(5-chloropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 166830127
methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 152916691
methyl 2-[4-(1-methyl-6-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 154674567
methyl 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]ethanesulfonate
CID 166830036
methyl 2-[4-[6-(trifluoromethyl)pyrazin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate
CID 166830006
methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl sulfate
CID 166830123
2-[methyl-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]sulfamoyl]acetic acid chloride
CID 155059395
methyl 2-[(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)methyl]pyrrolidine-1-sulfonate
CID 166830080
3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1,1-diol
CID 166679643
2-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate
CID 154679377
2-[4-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid
CID 139555438
2,2,2-trifluoroacetate;3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid
CID 159289886

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-(dimethylamino)pyrimidin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate?
The IUPAC name of methyl 2-[4-[5-(dimethylamino)pyrimidin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate (CID 147125895) is methyl 2-[4-[5-(dimethylamino)pyrimidin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate.
What is the SMILES notation for methyl 2-[4-[5-(dimethylamino)pyrimidin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate?
The canonical SMILES for methyl 2-[4-[5-(dimethylamino)pyrimidin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate is COS(=O)(=O)CC[n+]1ccc(-c2ncc(N(C)C)cn2)cn1.
What is the InChIKey of methyl 2-[4-[5-(dimethylamino)pyrimidin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate?
The InChIKey is BPGOYSFVXTUKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N5O3S/c1-17(2)12-9-14-13(15-10-12)11-4-5-18(16-8-11)6-7-22(19,20)21-3/h4-5,8-10H,6-7H2,1-3H3/q+1.
What are the key properties of methyl 2-[4-[5-(dimethylamino)pyrimidin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate?
methyl 2-[4-[5-(dimethylamino)pyrimidin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate has a molecular weight of 324.39 g/mol, XLogP of -0.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-(dimethylamino)pyrimidin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 147125895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).