1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-2-carbaldehyde

C10H13N3O5S — CID 55258153

IUPAC1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H13N3O5S/c14-6-7-3-1-2-4-13(7)19(17,18)8-5-11-10(16)12-9(8)15/h5-7H,1-4H2,(H2,11,12,15,16)
InChIKeyLMQSCFIFQSGVCW-UHFFFAOYSA-N
MW287.30 g/mol
LogP-1.19
Rot. Bonds3

About 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-2-carbaldehyde

1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-2-carbaldehyde (PubChem CID 55258153) has the molecular formula C10H13N3O5S and a molecular weight of 287.30 g/mol. Its IUPAC name is 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-2-carbaldehyde
PubChem CID55258153
Molecular FormulaC10H13N3O5S
Molecular Weight287.30 g/mol
Exact Mass287.06
IUPAC Name1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H13N3O5S/c14-6-7-3-1-2-4-13(7)19(17,18)8-5-11-10(16)12-9(8)15/h5-7H,1-4H2,(H2,11,12,15,16)
InChIKeyLMQSCFIFQSGVCW-UHFFFAOYSA-N
XLogP-1.19
TPSA120.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2R)-2-methylpiperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
CID 82756475
5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
CID 63249028
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-2-carbaldehyde
CID 105400762
5-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
CID 146024832
1-methylsulfonylpiperidine-2-carbaldehyde
CID 63845011
5-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
CID 133118862
5-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-1H-pyrimidine-2,4-dione
CID 7253846
1-isoquinolin-5-ylsulfonylpiperidine-2-carbaldehyde
CID 63844332
1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-2-methylpiperidine-2-carboxylic acid
CID 104595586
5-[[(5S)-7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]sulfonyl]-1H-pyrimidine-2,4-dione
CID 97137628
1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidine-2-carbaldehyde
CID 63846387

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-2-carbaldehyde?
The IUPAC name of 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-2-carbaldehyde (CID 55258153) is 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-2-carbaldehyde.
What is the SMILES notation for 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-2-carbaldehyde?
The canonical SMILES for 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-2-carbaldehyde is O=CC1CCCCN1S(=O)(=O)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-2-carbaldehyde?
The InChIKey is LMQSCFIFQSGVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5S/c14-6-7-3-1-2-4-13(7)19(17,18)8-5-11-10(16)12-9(8)15/h5-7H,1-4H2,(H2,11,12,15,16).
What are the key properties of 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-2-carbaldehyde?
1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-2-carbaldehyde has a molecular weight of 287.30 g/mol, XLogP of -1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-2-carbaldehyde is sourced from PubChem (CID 55258153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).