4-pyrimidin-2-ylpiperazine-1-sulfonic acid

C8H12N4O3S — CID 142758234

IUPAC4-pyrimidin-2-ylpiperazine-1-sulfonic acid
SMILESO=S(=O)(O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C8H12N4O3S/c13-16(14,15)12-6-4-11(5-7-12)8-9-2-1-3-10-8/h1-3H,4-7H2,(H,13,14,15)
InChIKeyDEQNCVARUFMHQS-UHFFFAOYSA-N
MW244.28 g/mol
LogP-0.60
Rot. Bonds2

About 4-pyrimidin-2-ylpiperazine-1-sulfonic acid

4-pyrimidin-2-ylpiperazine-1-sulfonic acid (PubChem CID 142758234) has the molecular formula C8H12N4O3S and a molecular weight of 244.28 g/mol. Its IUPAC name is 4-pyrimidin-2-ylpiperazine-1-sulfonic acid.

Molecular Properties

Compound Name4-pyrimidin-2-ylpiperazine-1-sulfonic acid
PubChem CID142758234
Molecular FormulaC8H12N4O3S
Molecular Weight244.28 g/mol
Exact Mass244.06
IUPAC Name4-pyrimidin-2-ylpiperazine-1-sulfonic acid
SMILESO=S(=O)(O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C8H12N4O3S/c13-16(14,15)12-6-4-11(5-7-12)8-9-2-1-3-10-8/h1-3H,4-7H2,(H,13,14,15)
InChIKeyDEQNCVARUFMHQS-UHFFFAOYSA-N
XLogP-0.60
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-pyridin-2-ylpiperazine-1-sulfonic acid
CID 142758233
2-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidine
CID 47371249
1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane
CID 30397162
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 23605772
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline
CID 22688881
2-(4-butylsulfonylpiperazin-1-yl)pyrimidine
CID 6466592
2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl chloride
CID 39255813
2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyrimidine
CID 2738375
2-[4-(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]pyrimidine
CID 167978295
(4-pyrimidin-2-ylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987866
3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile
CID 137352967

Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-2-ylpiperazine-1-sulfonic acid?
The IUPAC name of 4-pyrimidin-2-ylpiperazine-1-sulfonic acid (CID 142758234) is 4-pyrimidin-2-ylpiperazine-1-sulfonic acid.
What is the SMILES notation for 4-pyrimidin-2-ylpiperazine-1-sulfonic acid?
The canonical SMILES for 4-pyrimidin-2-ylpiperazine-1-sulfonic acid is O=S(=O)(O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-pyrimidin-2-ylpiperazine-1-sulfonic acid?
The InChIKey is DEQNCVARUFMHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3S/c13-16(14,15)12-6-4-11(5-7-12)8-9-2-1-3-10-8/h1-3H,4-7H2,(H,13,14,15).
What are the key properties of 4-pyrimidin-2-ylpiperazine-1-sulfonic acid?
4-pyrimidin-2-ylpiperazine-1-sulfonic acid has a molecular weight of 244.28 g/mol, XLogP of -0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-2-ylpiperazine-1-sulfonic acid is sourced from PubChem (CID 142758234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).