5-bromo-4-but-3-ynoxy-1H-pyrimidin-6-one

C8H7BrN2O2 — CID 106795110

IUPAC5-bromo-4-but-3-ynoxy-1H-pyrimidin-6-one
SMILESC#CCCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H7BrN2O2/c1-2-3-4-13-8-6(9)7(12)10-5-11-8/h1,5H,3-4H2,(H,10,11,12)
InChIKeyXWCPBPJOXMNAMK-UHFFFAOYSA-N
MW243.06 g/mol
LogP0.93
Rot. Bonds3

About 5-bromo-4-but-3-ynoxy-1H-pyrimidin-6-one

5-bromo-4-but-3-ynoxy-1H-pyrimidin-6-one (PubChem CID 106795110) has the molecular formula C8H7BrN2O2 and a molecular weight of 243.06 g/mol. Its IUPAC name is 5-bromo-4-but-3-ynoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-but-3-ynoxy-1H-pyrimidin-6-one
PubChem CID106795110
Molecular FormulaC8H7BrN2O2
Molecular Weight243.06 g/mol
Exact Mass241.97
IUPAC Name5-bromo-4-but-3-ynoxy-1H-pyrimidin-6-one
SMILESC#CCCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H7BrN2O2/c1-2-3-4-13-8-6(9)7(12)10-5-11-8/h1,5H,3-4H2,(H,10,11,12)
InChIKeyXWCPBPJOXMNAMK-UHFFFAOYSA-N
XLogP0.93
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 114675908
5-bromo-4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one
CID 114676546
5-bromo-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
CID 114676564
5-bromo-4-but-3-yn-2-yloxy-1H-pyrimidin-6-one
CID 106795089
4-but-3-ynoxy-5-iodo-1H-pyrimidin-6-one
CID 106795115
4-(3-aminopropoxy)-5-bromo-1H-pyrimidin-6-one
CID 114586369
5-bromo-4-(3-methoxypropoxy)-1H-pyrimidin-6-one
CID 114675864
5-bromo-4-ethoxy-1H-pyrimidin-6-one
CID 114675915
5-bromo-4-(2-ethoxyethoxy)-1H-pyrimidin-6-one
CID 114676070
5-bromo-4-(2-methylpropoxy)-1H-pyrimidin-6-one
CID 114676087
5-bromo-4-propan-2-yloxy-1H-pyrimidin-6-one
CID 114676108
5-bromo-4-(2-methoxyethoxy)-1H-pyrimidin-6-one
CID 114676131

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-but-3-ynoxy-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-but-3-ynoxy-1H-pyrimidin-6-one (CID 106795110) is 5-bromo-4-but-3-ynoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-but-3-ynoxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-but-3-ynoxy-1H-pyrimidin-6-one is C#CCCOc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-but-3-ynoxy-1H-pyrimidin-6-one?
The InChIKey is XWCPBPJOXMNAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O2/c1-2-3-4-13-8-6(9)7(12)10-5-11-8/h1,5H,3-4H2,(H,10,11,12).
What are the key properties of 5-bromo-4-but-3-ynoxy-1H-pyrimidin-6-one?
5-bromo-4-but-3-ynoxy-1H-pyrimidin-6-one has a molecular weight of 243.06 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-but-3-ynoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 106795110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).