1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde

C10H12IN3O2 — CID 137008213

IUPAC1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C10H12IN3O2/c11-8-9(12-6-13-10(8)16)14-4-2-1-3-7(14)5-15/h5-7H,1-4H2,(H,12,13,16)
InChIKeyOWAFABCJYGEDFV-UHFFFAOYSA-N
MW333.13 g/mol
LogP0.93
Rot. Bonds2

About 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde

1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde (PubChem CID 137008213) has the molecular formula C10H12IN3O2 and a molecular weight of 333.13 g/mol. Its IUPAC name is 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde
PubChem CID137008213
Molecular FormulaC10H12IN3O2
Molecular Weight333.13 g/mol
Exact Mass333.00
IUPAC Name1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C10H12IN3O2/c11-8-9(12-6-13-10(8)16)14-4-2-1-3-7(14)5-15/h5-7H,1-4H2,(H,12,13,16)
InChIKeyOWAFABCJYGEDFV-UHFFFAOYSA-N
XLogP0.93
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde?
The IUPAC name of 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde (CID 137008213) is 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde.
What is the SMILES notation for 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde?
The canonical SMILES for 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde is O=CC1CCCCN1c1nc[nH]c(=O)c1I.
What is the InChIKey of 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde?
The InChIKey is OWAFABCJYGEDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN3O2/c11-8-9(12-6-13-10(8)16)14-4-2-1-3-7(14)5-15/h5-7H,1-4H2,(H,12,13,16).
What are the key properties of 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde?
1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde has a molecular weight of 333.13 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde is sourced from PubChem (CID 137008213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).