5-bromo-4-hexoxy-1H-pyrimidin-6-one

C10H15BrN2O2 — CID 114675879

IUPAC5-bromo-4-hexoxy-1H-pyrimidin-6-one
SMILESCCCCCCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H15BrN2O2/c1-2-3-4-5-6-15-10-8(11)9(14)12-7-13-10/h7H,2-6H2,1H3,(H,12,13,14)
InChIKeyNPJZSFMRVHGBQW-UHFFFAOYSA-N
MW275.15 g/mol
LogP2.49
Rot. Bonds6

About 5-bromo-4-hexoxy-1H-pyrimidin-6-one

5-bromo-4-hexoxy-1H-pyrimidin-6-one (PubChem CID 114675879) has the molecular formula C10H15BrN2O2 and a molecular weight of 275.15 g/mol. Its IUPAC name is 5-bromo-4-hexoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-hexoxy-1H-pyrimidin-6-one
PubChem CID114675879
Molecular FormulaC10H15BrN2O2
Molecular Weight275.15 g/mol
Exact Mass274.03
IUPAC Name5-bromo-4-hexoxy-1H-pyrimidin-6-one
SMILESCCCCCCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H15BrN2O2/c1-2-3-4-5-6-15-10-8(11)9(14)12-7-13-10/h7H,2-6H2,1H3,(H,12,13,14)
InChIKeyNPJZSFMRVHGBQW-UHFFFAOYSA-N
XLogP2.49
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
CID 114676552
5-bromo-4-pentan-2-yloxy-1H-pyrimidin-6-one
CID 102983141
5-bromo-4-(2-methylpentoxy)-1H-pyrimidin-6-one
CID 103284594
5-bromo-4-(2-cyclopropylethoxy)-1H-pyrimidin-6-one
CID 106203664
5-bromo-4-(2-cyclobutylethoxy)-1H-pyrimidin-6-one
CID 106203687
5-bromo-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one
CID 106666427
5-bromo-4-(3-methoxypropoxy)-1H-pyrimidin-6-one
CID 114675864
4-hexoxy-5-iodo-1H-pyrimidin-6-one
CID 114675878
5-bromo-4-(2-butoxyethoxy)-1H-pyrimidin-6-one
CID 114675891
5-bromo-4-octoxy-1H-pyrimidin-6-one
CID 114675894
5-bromo-4-cyclohexyloxy-1H-pyrimidin-6-one
CID 114675900
5-bromo-4-cyclopentyloxy-1H-pyrimidin-6-one
CID 114675903

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-hexoxy-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-hexoxy-1H-pyrimidin-6-one (CID 114675879) is 5-bromo-4-hexoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-hexoxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-hexoxy-1H-pyrimidin-6-one is CCCCCCOc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-hexoxy-1H-pyrimidin-6-one?
The InChIKey is NPJZSFMRVHGBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2/c1-2-3-4-5-6-15-10-8(11)9(14)12-7-13-10/h7H,2-6H2,1H3,(H,12,13,14).
What are the key properties of 5-bromo-4-hexoxy-1H-pyrimidin-6-one?
5-bromo-4-hexoxy-1H-pyrimidin-6-one has a molecular weight of 275.15 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-hexoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 114675879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).