1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carbaldehyde

C10H12ClN3O2 — CID 137008233

IUPAC1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carbaldehyde
SMILESO=CC1CCCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C10H12ClN3O2/c11-8-9(12-6-13-10(8)16)14-3-1-2-7(4-14)5-15/h5-7H,1-4H2,(H,12,13,16)
InChIKeyGDDWAIPQJUSWQQ-UHFFFAOYSA-N
MW241.68 g/mol
LogP0.84
Rot. Bonds2

About 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carbaldehyde

1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carbaldehyde (PubChem CID 137008233) has the molecular formula C10H12ClN3O2 and a molecular weight of 241.68 g/mol. Its IUPAC name is 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carbaldehyde
PubChem CID137008233
Molecular FormulaC10H12ClN3O2
Molecular Weight241.68 g/mol
Exact Mass241.06
IUPAC Name1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carbaldehyde
SMILESO=CC1CCCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C10H12ClN3O2/c11-8-9(12-6-13-10(8)16)14-3-1-2-7(4-14)5-15/h5-7H,1-4H2,(H,12,13,16)
InChIKeyGDDWAIPQJUSWQQ-UHFFFAOYSA-N
XLogP0.84
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-acetylpiperidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136973289
N-(2-aminoethyl)-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide
CID 136978013
1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde
CID 137008214
1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde
CID 137008223
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carbaldehyde
CID 137008225
1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carbaldehyde
CID 137008231
1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carbaldehyde
CID 137008232
1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carbaldehyde
CID 137008234
5-chloro-4-(3-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 137008973
1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide
CID 137009002
2-[1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]acetamide
CID 137009440
1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-N-methylpiperidine-3-carboxamide
CID 137013009

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carbaldehyde?
The IUPAC name of 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carbaldehyde (CID 137008233) is 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carbaldehyde.
What is the SMILES notation for 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carbaldehyde?
The canonical SMILES for 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carbaldehyde is O=CC1CCCN(c2nc[nH]c(=O)c2Cl)C1.
What is the InChIKey of 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carbaldehyde?
The InChIKey is GDDWAIPQJUSWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2/c11-8-9(12-6-13-10(8)16)14-3-1-2-7(4-14)5-15/h5-7H,1-4H2,(H,12,13,16).
What are the key properties of 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carbaldehyde?
1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carbaldehyde has a molecular weight of 241.68 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carbaldehyde is sourced from PubChem (CID 137008233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).