5-bromo-6-oxo-1H-pyrimidine-4-carbaldehyde

C5H3BrN2O2 — CID 136981407

IUPAC5-bromo-6-oxo-1H-pyrimidine-4-carbaldehyde
SMILESO=Cc1nc[nH]c(=O)c1Br
InChIInChI=1S/C5H3BrN2O2/c6-4-3(1-9)7-2-8-5(4)10/h1-2H,(H,7,8,10)
InChIKeyCICXQZKMYLMXGE-UHFFFAOYSA-N
MW202.99 g/mol
LogP0.34
Rot. Bonds1

About 5-bromo-6-oxo-1H-pyrimidine-4-carbaldehyde

5-bromo-6-oxo-1H-pyrimidine-4-carbaldehyde (PubChem CID 136981407) has the molecular formula C5H3BrN2O2 and a molecular weight of 202.99 g/mol. Its IUPAC name is 5-bromo-6-oxo-1H-pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-6-oxo-1H-pyrimidine-4-carbaldehyde
PubChem CID136981407
Molecular FormulaC5H3BrN2O2
Molecular Weight202.99 g/mol
Exact Mass201.94
IUPAC Name5-bromo-6-oxo-1H-pyrimidine-4-carbaldehyde
SMILESO=Cc1nc[nH]c(=O)c1Br
InChIInChI=1S/C5H3BrN2O2/c6-4-3(1-9)7-2-8-5(4)10/h1-2H,(H,7,8,10)
InChIKeyCICXQZKMYLMXGE-UHFFFAOYSA-N
XLogP0.34
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.99
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1H-imidazo[4,5-b]pyridine-5-carbaldehyde
CID 143055815
5-bromo-6-chloro-3H-quinazolin-4-one
CID 155434942
5-bromo-4-(pyrrol-1-ylamino)-1H-pyrimidin-6-one
CID 136976272
5-bromo-4-(4-chloro-2,6-dimethylphenoxy)-1H-pyrimidin-6-one
CID 114675941
6-bromo-3H-pyrido[3,2-d]pyrimidin-4-one
CID 137032185
5-bromo-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one
CID 136931250
5-bromo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 135997677
5-bromo-4-phenyl-1H-pyrimidin-6-one
CID 135502028
5-bromo-4-(propan-2-ylamino)-1H-pyrimidin-6-one
CID 136955885
4-bromo-5-iodo-1H-pyrimidin-6-one
CID 136757882
4-(3-aminopropoxy)-5-bromo-1H-pyrimidin-6-one
CID 114586369
5-bromo-4-(cyclopropylmethyl)-1H-pyrimidin-6-one
CID 178200441

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-oxo-1H-pyrimidine-4-carbaldehyde?
The IUPAC name of 5-bromo-6-oxo-1H-pyrimidine-4-carbaldehyde (CID 136981407) is 5-bromo-6-oxo-1H-pyrimidine-4-carbaldehyde.
What is the SMILES notation for 5-bromo-6-oxo-1H-pyrimidine-4-carbaldehyde?
The canonical SMILES for 5-bromo-6-oxo-1H-pyrimidine-4-carbaldehyde is O=Cc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-6-oxo-1H-pyrimidine-4-carbaldehyde?
The InChIKey is CICXQZKMYLMXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrN2O2/c6-4-3(1-9)7-2-8-5(4)10/h1-2H,(H,7,8,10).
What are the key properties of 5-bromo-6-oxo-1H-pyrimidine-4-carbaldehyde?
5-bromo-6-oxo-1H-pyrimidine-4-carbaldehyde has a molecular weight of 202.99 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-oxo-1H-pyrimidine-4-carbaldehyde is sourced from PubChem (CID 136981407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).