[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methanesulfonic acid

C13H21N3O3S — CID 86658031

IUPAC[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methanesulfonic acid
SMILESCCCc1cnc(N2CCC(CS(=O)(=O)O)CC2)nc1
InChIInChI=1S/C13H21N3O3S/c1-2-3-12-8-14-13(15-9-12)16-6-4-11(5-7-16)10-20(17,18)19/h8-9,11H,2-7,10H2,1H3,(H,17,18,19)
InChIKeyLGGNWCXGFKXEDO-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.53
Rot. Bonds5

About [1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methanesulfonic acid

[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methanesulfonic acid (PubChem CID 86658031) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is [1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methanesulfonic acid.

Molecular Properties

Compound Name[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methanesulfonic acid
PubChem CID86658031
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methanesulfonic acid
SMILESCCCc1cnc(N2CCC(CS(=O)(=O)O)CC2)nc1
InChIInChI=1S/C13H21N3O3S/c1-2-3-12-8-14-13(15-9-12)16-6-4-11(5-7-16)10-20(17,18)19/h8-9,11H,2-7,10H2,1H3,(H,17,18,19)
InChIKeyLGGNWCXGFKXEDO-UHFFFAOYSA-N
XLogP1.53
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.53
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

1-(5-propylpyrimidin-2-yl)piperidine-4-sulfonic acid
CID 151995167
5-propyl-2-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]pyrimidine
CID 2811492
2-[1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]acetic acid
CID 116976846
2-(4-tert-butylpiperidin-1-yl)-5-propylpyrimidine
CID 131998952
2-piperidin-1-yl-5-propylpyrimidine
CID 123831355
(3S,4S)-4-hydroxy-1-(5-propylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 135096991
1-(5-hexylpyrimidin-2-yl)piperidin-4-amine
CID 103278601
5-propyl-2-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]pyrimidine
CID 166613520
formic acid;2-(2-methylimidazol-1-yl)-N-[[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methyl]acetamide
CID 154915848
1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone
CID 58567804
N-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methyl]ethanamine
CID 63206358
5-(4,4-dimethylpentyl)-2-[4-(4,4-dimethylpentyl)piperidin-1-yl]pyrimidine
CID 176826711

Frequently Asked Questions

What is the IUPAC name of [1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methanesulfonic acid?
The IUPAC name of [1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methanesulfonic acid (CID 86658031) is [1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methanesulfonic acid.
What is the SMILES notation for [1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methanesulfonic acid?
The canonical SMILES for [1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methanesulfonic acid is CCCc1cnc(N2CCC(CS(=O)(=O)O)CC2)nc1.
What is the InChIKey of [1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methanesulfonic acid?
The InChIKey is LGGNWCXGFKXEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-2-3-12-8-14-13(15-9-12)16-6-4-11(5-7-16)10-20(17,18)19/h8-9,11H,2-7,10H2,1H3,(H,17,18,19).
What are the key properties of [1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methanesulfonic acid?
[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]methanesulfonic acid has a molecular weight of 299.40 g/mol, XLogP of 1.53, 5 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)piperidin-4-yl]methanesulfonic acid is sourced from PubChem (CID 86658031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).