5-bromo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one

C9H14BrN3O2 — CID 114586385

IUPAC5-bromo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one
SMILESCC(C)NCCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O2/c1-6(2)11-3-4-15-9-7(10)8(14)12-5-13-9/h5-6,11H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyKKHBZACXDLSLBF-UHFFFAOYSA-N
MW276.13 g/mol
LogP0.91
Rot. Bonds5

About 5-bromo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one

5-bromo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one (PubChem CID 114586385) has the molecular formula C9H14BrN3O2 and a molecular weight of 276.13 g/mol. Its IUPAC name is 5-bromo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one
PubChem CID114586385
Molecular FormulaC9H14BrN3O2
Molecular Weight276.13 g/mol
Exact Mass275.03
IUPAC Name5-bromo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one
SMILESCC(C)NCCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O2/c1-6(2)11-3-4-15-9-7(10)8(14)12-5-13-9/h5-6,11H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyKKHBZACXDLSLBF-UHFFFAOYSA-N
XLogP0.91
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 50.91
H-Bond Donors ≤ 52
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-[2-[cyclopropyl(methyl)amino]ethoxy]-1H-pyrimidin-6-one
CID 102740474
4-[2-[di(propan-2-yl)amino]ethoxy]-1H-pyrimidin-6-one
CID 113792798
5-bromo-4-(pyrrolidin-2-ylmethoxy)-1H-pyrimidin-6-one
CID 114586292
5-bromo-4-[2-(methylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586302
5-bromo-4-[1-(methylamino)propan-2-yloxy]-1H-pyrimidin-6-one
CID 114586312
4-[2-(ethylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586326
5-bromo-4-[2-(ethylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586331
4-[2-(ethylamino)ethoxy]-5-iodo-1H-pyrimidin-6-one
CID 114586334
5-bromo-4-[2-(propylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586340
4-(2-aminoethoxy)-5-bromo-1H-pyrimidin-6-one
CID 114586359
4-(3-aminopropoxy)-5-bromo-1H-pyrimidin-6-one
CID 114586369
5-chloro-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586380

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one (CID 114586385) is 5-bromo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one is CC(C)NCCOc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one?
The InChIKey is KKHBZACXDLSLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2/c1-6(2)11-3-4-15-9-7(10)8(14)12-5-13-9/h5-6,11H,3-4H2,1-2H3,(H,12,13,14).
What are the key properties of 5-bromo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one?
5-bromo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one has a molecular weight of 276.13 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 114586385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).