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

C10H12BrN3O2 — CID 137008224

IUPAC1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C10H12BrN3O2/c11-8-9(12-6-13-10(8)16)14-3-1-7(5-15)2-4-14/h5-7H,1-4H2,(H,12,13,16)
InChIKeyRVCKDLYTYWEKIC-UHFFFAOYSA-N
MW286.13 g/mol
LogP0.95
Rot. Bonds2

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

1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde (PubChem CID 137008224) has the molecular formula C10H12BrN3O2 and a molecular weight of 286.13 g/mol. Its IUPAC name is 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde
PubChem CID137008224
Molecular FormulaC10H12BrN3O2
Molecular Weight286.13 g/mol
Exact Mass285.01
IUPAC Name1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C10H12BrN3O2/c11-8-9(12-6-13-10(8)16)14-3-1-7(5-15)2-4-14/h5-7H,1-4H2,(H,12,13,16)
InChIKeyRVCKDLYTYWEKIC-UHFFFAOYSA-N
XLogP0.95
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 50.95
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-(4-methylpiperidin-1-yl)-6-oxo-1H-pyrimidine-5-carbaldehyde
CID 136679116
1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxamide
CID 136957331
5-bromo-4-[4-(hydroxymethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136957337
5-bromo-4-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957356
5-bromo-4-(3-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957370
1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide
CID 136957496
5-bromo-4-(4-ethylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957694
5-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1H-pyrimidin-6-one
CID 136957789
5-bromo-4-[4-(methoxymethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136957875
5-bromo-4-[4-(bromomethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136971981
4-[4-(aminomethyl)piperidin-1-yl]-5-bromo-1H-pyrimidin-6-one
CID 136972886
4-(4-acetylpiperidin-1-yl)-5-bromo-1H-pyrimidin-6-one
CID 136973299

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde?
The IUPAC name of 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde (CID 137008224) is 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde.
What is the SMILES notation for 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde?
The canonical SMILES for 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde is O=CC1CCN(c2nc[nH]c(=O)c2Br)CC1.
What is the InChIKey of 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde?
The InChIKey is RVCKDLYTYWEKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O2/c11-8-9(12-6-13-10(8)16)14-3-1-7(5-15)2-4-14/h5-7H,1-4H2,(H,12,13,16).
What are the key properties of 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde?
1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde has a molecular weight of 286.13 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde is sourced from PubChem (CID 137008224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).