5-bromo-4-(2-propan-2-yloxyethoxy)-1H-pyrimidin-6-one

C9H13BrN2O3 — CID 114676113

IUPAC5-bromo-4-(2-propan-2-yloxyethoxy)-1H-pyrimidin-6-one
SMILESCC(C)OCCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrN2O3/c1-6(2)14-3-4-15-9-7(10)8(13)11-5-12-9/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyLNYKLQPTAITPCZ-UHFFFAOYSA-N
MW277.12 g/mol
LogP1.34
Rot. Bonds5

About 5-bromo-4-(2-propan-2-yloxyethoxy)-1H-pyrimidin-6-one

5-bromo-4-(2-propan-2-yloxyethoxy)-1H-pyrimidin-6-one (PubChem CID 114676113) has the molecular formula C9H13BrN2O3 and a molecular weight of 277.12 g/mol. Its IUPAC name is 5-bromo-4-(2-propan-2-yloxyethoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2-propan-2-yloxyethoxy)-1H-pyrimidin-6-one
PubChem CID114676113
Molecular FormulaC9H13BrN2O3
Molecular Weight277.12 g/mol
Exact Mass276.01
IUPAC Name5-bromo-4-(2-propan-2-yloxyethoxy)-1H-pyrimidin-6-one
SMILESCC(C)OCCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrN2O3/c1-6(2)14-3-4-15-9-7(10)8(13)11-5-12-9/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyLNYKLQPTAITPCZ-UHFFFAOYSA-N
XLogP1.34
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one
CID 114676492
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
4-(2-propan-2-yloxyethoxy)-1H-pyrimidin-6-one
CID 103240710
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
4-(1-ethoxypropan-2-yloxy)-5-iodo-1H-pyrimidin-6-one
CID 103489529
4-(1-ethoxypropan-2-yloxy)-1H-pyrimidin-6-one
CID 103491880
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
5-bromo-4-but-3-yn-2-yloxy-1H-pyrimidin-6-one
CID 106795089
5-bromo-4-[1-(methylamino)propan-2-yloxy]-1H-pyrimidin-6-one
CID 114586312

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-propan-2-yloxyethoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2-propan-2-yloxyethoxy)-1H-pyrimidin-6-one (CID 114676113) is 5-bromo-4-(2-propan-2-yloxyethoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2-propan-2-yloxyethoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2-propan-2-yloxyethoxy)-1H-pyrimidin-6-one is CC(C)OCCOc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(2-propan-2-yloxyethoxy)-1H-pyrimidin-6-one?
The InChIKey is LNYKLQPTAITPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O3/c1-6(2)14-3-4-15-9-7(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-(2-propan-2-yloxyethoxy)-1H-pyrimidin-6-one?
5-bromo-4-(2-propan-2-yloxyethoxy)-1H-pyrimidin-6-one has a molecular weight of 277.12 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-propan-2-yloxyethoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114676113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).