methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate

C11H14N5O3S+ — CID 152916691

IUPACmethyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate
SMILESCOS(=O)(=O)CC[n+]1ccc(-c2ccnc(N)n2)cn1
InChIInChI=1S/C11H14N5O3S/c1-19-20(17,18)7-6-16-5-3-9(8-14-16)10-2-4-13-11(12)15-10/h2-5,8H,6-7H2,1H3,(H2,12,13,15)/q+1
InChIKeyUIGQCFSVJVSQRH-UHFFFAOYSA-N
MW296.33 g/mol
LogP-0.62
Rot. Bonds5

About methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate

methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate (PubChem CID 152916691) has the molecular formula C11H14N5O3S+ and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Namemethyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate
PubChem CID152916691
Molecular FormulaC11H14N5O3S+
Molecular Weight296.33 g/mol
Exact Mass296.08
IUPAC Namemethyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate
SMILESCOS(=O)(=O)CC[n+]1ccc(-c2ccnc(N)n2)cn1
InChIInChI=1S/C11H14N5O3S/c1-19-20(17,18)7-6-16-5-3-9(8-14-16)10-2-4-13-11(12)15-10/h2-5,8H,6-7H2,1H3,(H2,12,13,15)/q+1
InChIKeyUIGQCFSVJVSQRH-UHFFFAOYSA-N
XLogP-0.62
TPSA111.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
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

N-isopropyl-4-(3-(1-(methylsulfonyl)piperidin-4-yl)-1H-pyrazol-4-yl)pyrimidin-2-amine
CID 44591737
N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]ethenesulfonamide
CID 167188055
Jak2-IN-9
CID 167188057
US11472791, Example 16
CID 155688543
5-Methyl-2-(4-methylpiperazin-1-yl)-4-(2-methylpyrazol-3-yl)pyrimidine
CID 29183669
4-[4-(1,3-Dimethylpyrazol-4-yl)pyrimidin-2-yl]thiomorpholine
CID 46985323
4-Methyl-6-(2-methylpyrazol-3-yl)-2-(1-methylsulfonylpiperidin-4-yl)pyrimidine
CID 118739862
2-Methyl-4-(2-methylpyrazol-3-yl)-6-(1-methylsulfonylpiperidin-3-yl)pyrimidine
CID 118739867
4-Methyl-6-(2-methylpyrazol-3-yl)-2-(1-methylsulfonylpiperidin-3-yl)pyrimidine
CID 118739877
2-Methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(2-propylpyrazol-3-yl)pyrimidine
CID 118740175
N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]propane-1-sulfonamide
CID 172454019
N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]ethanesulfonamide
CID 172457154

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate?
The IUPAC name of methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate (CID 152916691) is methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate.
What is the SMILES notation for methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate?
The canonical SMILES for methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate is COS(=O)(=O)CC[n+]1ccc(-c2ccnc(N)n2)cn1.
What is the InChIKey of methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate?
The InChIKey is UIGQCFSVJVSQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N5O3S/c1-19-20(17,18)7-6-16-5-3-9(8-14-16)10-2-4-13-11(12)15-10/h2-5,8H,6-7H2,1H3,(H2,12,13,15)/q+1.
What are the key properties of methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate?
methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate has a molecular weight of 296.33 g/mol, XLogP of -0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 152916691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).