1-(5-propylpyrimidin-2-yl)piperidine-4-sulfonic acid

C12H19N3O3S — CID 151995167

IUPAC1-(5-propylpyrimidin-2-yl)piperidine-4-sulfonic acid
SMILESCCCc1cnc(N2CCC(S(=O)(=O)O)CC2)nc1
InChIInChI=1S/C12H19N3O3S/c1-2-3-10-8-13-12(14-9-10)15-6-4-11(5-7-15)19(16,17)18/h8-9,11H,2-7H2,1H3,(H,16,17,18)
InChIKeyUFMVMDOANYIZMI-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.29
Rot. Bonds4

About 1-(5-propylpyrimidin-2-yl)piperidine-4-sulfonic acid

1-(5-propylpyrimidin-2-yl)piperidine-4-sulfonic acid (PubChem CID 151995167) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-(5-propylpyrimidin-2-yl)piperidine-4-sulfonic acid.

Molecular Properties

Compound Name1-(5-propylpyrimidin-2-yl)piperidine-4-sulfonic acid
PubChem CID151995167
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name1-(5-propylpyrimidin-2-yl)piperidine-4-sulfonic acid
SMILESCCCc1cnc(N2CCC(S(=O)(=O)O)CC2)nc1
InChIInChI=1S/C12H19N3O3S/c1-2-3-10-8-13-12(14-9-10)15-6-4-11(5-7-15)19(16,17)18/h8-9,11H,2-7H2,1H3,(H,16,17,18)
InChIKeyUFMVMDOANYIZMI-UHFFFAOYSA-N
XLogP1.29
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.29
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-propylpyrimidin-2-yl)piperidine-4-sulfonic acid?
The IUPAC name of 1-(5-propylpyrimidin-2-yl)piperidine-4-sulfonic acid (CID 151995167) is 1-(5-propylpyrimidin-2-yl)piperidine-4-sulfonic acid.
What is the SMILES notation for 1-(5-propylpyrimidin-2-yl)piperidine-4-sulfonic acid?
The canonical SMILES for 1-(5-propylpyrimidin-2-yl)piperidine-4-sulfonic acid is CCCc1cnc(N2CCC(S(=O)(=O)O)CC2)nc1.
What is the InChIKey of 1-(5-propylpyrimidin-2-yl)piperidine-4-sulfonic acid?
The InChIKey is UFMVMDOANYIZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-2-3-10-8-13-12(14-9-10)15-6-4-11(5-7-15)19(16,17)18/h8-9,11H,2-7H2,1H3,(H,16,17,18).
What are the key properties of 1-(5-propylpyrimidin-2-yl)piperidine-4-sulfonic acid?
1-(5-propylpyrimidin-2-yl)piperidine-4-sulfonic acid has a molecular weight of 285.37 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-propylpyrimidin-2-yl)piperidine-4-sulfonic acid is sourced from PubChem (CID 151995167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).