5-bromo-4-(3-methylbutoxy)-1H-pyrimidin-6-one

C9H13BrN2O2 — CID 114676093

IUPAC5-bromo-4-(3-methylbutoxy)-1H-pyrimidin-6-one
SMILESCC(C)CCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrN2O2/c1-6(2)3-4-14-9-7(10)8(13)11-5-12-9/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyMGZCVWRXGPDSNR-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.96
Rot. Bonds4

About 5-bromo-4-(3-methylbutoxy)-1H-pyrimidin-6-one

5-bromo-4-(3-methylbutoxy)-1H-pyrimidin-6-one (PubChem CID 114676093) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 5-bromo-4-(3-methylbutoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(3-methylbutoxy)-1H-pyrimidin-6-one
PubChem CID114676093
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name5-bromo-4-(3-methylbutoxy)-1H-pyrimidin-6-one
SMILESCC(C)CCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrN2O2/c1-6(2)3-4-14-9-7(10)8(13)11-5-12-9/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyMGZCVWRXGPDSNR-UHFFFAOYSA-N
XLogP1.96
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
CID 114676552
5-bromo-4-methoxy-1H-pyrimidin-6-one
CID 46705583
4-(3-methylbutoxy)-1H-pyrimidin-6-one
CID 103240613
5-bromo-4-pentan-2-yloxy-1H-pyrimidin-6-one
CID 102983141
5-bromo-4-[2-(3-methoxypropoxy)ethoxy]-1H-pyrimidin-6-one
CID 103179368
5-bromo-4-(2-methylpentoxy)-1H-pyrimidin-6-one
CID 103284594
5-bromo-4-[3-(2-methoxyethoxy)propoxy]-1H-pyrimidin-6-one
CID 103404127
5-bromo-4-(1-ethoxypropan-2-yloxy)-1H-pyrimidin-6-one
CID 103489525
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-[2-(2-methylpropoxy)ethoxy]-1H-pyrimidin-6-one
CID 106448544
5-bromo-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one
CID 106666427

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-methylbutoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(3-methylbutoxy)-1H-pyrimidin-6-one (CID 114676093) is 5-bromo-4-(3-methylbutoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(3-methylbutoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(3-methylbutoxy)-1H-pyrimidin-6-one is CC(C)CCOc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(3-methylbutoxy)-1H-pyrimidin-6-one?
The InChIKey is MGZCVWRXGPDSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-6(2)3-4-14-9-7(10)8(13)11-5-12-9/h5-6H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of 5-bromo-4-(3-methylbutoxy)-1H-pyrimidin-6-one?
5-bromo-4-(3-methylbutoxy)-1H-pyrimidin-6-one has a molecular weight of 261.12 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-methylbutoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114676093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).