6-amino-3-[2-(2-bromoethoxy)ethyl]-2-methoxypyrimidin-4-one

C9H14BrN3O3 — CID 10214847

IUPAC6-amino-3-[2-(2-bromoethoxy)ethyl]-2-methoxypyrimidin-4-one
SMILESCOc1nc(N)cc(=O)n1CCOCCBr
InChIInChI=1S/C9H14BrN3O3/c1-15-9-12-7(11)6-8(14)13(9)3-5-16-4-2-10/h6H,2-5,11H2,1H3
InChIKeyQJCBFQNEDAHRNR-UHFFFAOYSA-N
MW292.13 g/mol
LogP0.25
Rot. Bonds6

About 6-amino-3-[2-(2-bromoethoxy)ethyl]-2-methoxypyrimidin-4-one

6-amino-3-[2-(2-bromoethoxy)ethyl]-2-methoxypyrimidin-4-one (PubChem CID 10214847) has the molecular formula C9H14BrN3O3 and a molecular weight of 292.13 g/mol. Its IUPAC name is 6-amino-3-[2-(2-bromoethoxy)ethyl]-2-methoxypyrimidin-4-one.

Molecular Properties

Compound Name6-amino-3-[2-(2-bromoethoxy)ethyl]-2-methoxypyrimidin-4-one
PubChem CID10214847
Molecular FormulaC9H14BrN3O3
Molecular Weight292.13 g/mol
Exact Mass291.02
IUPAC Name6-amino-3-[2-(2-bromoethoxy)ethyl]-2-methoxypyrimidin-4-one
SMILESCOc1nc(N)cc(=O)n1CCOCCBr
InChIInChI=1S/C9H14BrN3O3/c1-15-9-12-7(11)6-8(14)13(9)3-5-16-4-2-10/h6H,2-5,11H2,1H3
InChIKeyQJCBFQNEDAHRNR-UHFFFAOYSA-N
XLogP0.25
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[2-(2-bromoethoxy)ethyl]-2-methoxypyrimidin-4-one?
The IUPAC name of 6-amino-3-[2-(2-bromoethoxy)ethyl]-2-methoxypyrimidin-4-one (CID 10214847) is 6-amino-3-[2-(2-bromoethoxy)ethyl]-2-methoxypyrimidin-4-one.
What is the SMILES notation for 6-amino-3-[2-(2-bromoethoxy)ethyl]-2-methoxypyrimidin-4-one?
The canonical SMILES for 6-amino-3-[2-(2-bromoethoxy)ethyl]-2-methoxypyrimidin-4-one is COc1nc(N)cc(=O)n1CCOCCBr.
What is the InChIKey of 6-amino-3-[2-(2-bromoethoxy)ethyl]-2-methoxypyrimidin-4-one?
The InChIKey is QJCBFQNEDAHRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O3/c1-15-9-12-7(11)6-8(14)13(9)3-5-16-4-2-10/h6H,2-5,11H2,1H3.
What are the key properties of 6-amino-3-[2-(2-bromoethoxy)ethyl]-2-methoxypyrimidin-4-one?
6-amino-3-[2-(2-bromoethoxy)ethyl]-2-methoxypyrimidin-4-one has a molecular weight of 292.13 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[2-(2-bromoethoxy)ethyl]-2-methoxypyrimidin-4-one is sourced from PubChem (CID 10214847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).