3-[2-(2-aminoethoxy)ethyl]-5-bromo-6-methylpyrimidin-4-one

C9H14BrN3O2 — CID 103482384

IUPAC3-[2-(2-aminoethoxy)ethyl]-5-bromo-6-methylpyrimidin-4-one
SMILESCc1ncn(CCOCCN)c(=O)c1Br
InChIInChI=1S/C9H14BrN3O2/c1-7-8(10)9(14)13(6-12-7)3-5-15-4-2-11/h6H,2-5,11H2,1H3
InChIKeyWEXHNUXJGLCHCX-UHFFFAOYSA-N
MW276.13 g/mol
LogP0.29
Rot. Bonds5

About 3-[2-(2-aminoethoxy)ethyl]-5-bromo-6-methylpyrimidin-4-one

3-[2-(2-aminoethoxy)ethyl]-5-bromo-6-methylpyrimidin-4-one (PubChem CID 103482384) has the molecular formula C9H14BrN3O2 and a molecular weight of 276.13 g/mol. Its IUPAC name is 3-[2-(2-aminoethoxy)ethyl]-5-bromo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-aminoethoxy)ethyl]-5-bromo-6-methylpyrimidin-4-one
PubChem CID103482384
Molecular FormulaC9H14BrN3O2
Molecular Weight276.13 g/mol
Exact Mass275.03
IUPAC Name3-[2-(2-aminoethoxy)ethyl]-5-bromo-6-methylpyrimidin-4-one
SMILESCc1ncn(CCOCCN)c(=O)c1Br
InChIInChI=1S/C9H14BrN3O2/c1-7-8(10)9(14)13(6-12-7)3-5-15-4-2-11/h6H,2-5,11H2,1H3
InChIKeyWEXHNUXJGLCHCX-UHFFFAOYSA-N
XLogP0.29
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminoethoxy)ethyl]-5-bromo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(2-aminoethoxy)ethyl]-5-bromo-6-methylpyrimidin-4-one (CID 103482384) is 3-[2-(2-aminoethoxy)ethyl]-5-bromo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-aminoethoxy)ethyl]-5-bromo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(2-aminoethoxy)ethyl]-5-bromo-6-methylpyrimidin-4-one is Cc1ncn(CCOCCN)c(=O)c1Br.
What is the InChIKey of 3-[2-(2-aminoethoxy)ethyl]-5-bromo-6-methylpyrimidin-4-one?
The InChIKey is WEXHNUXJGLCHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2/c1-7-8(10)9(14)13(6-12-7)3-5-15-4-2-11/h6H,2-5,11H2,1H3.
What are the key properties of 3-[2-(2-aminoethoxy)ethyl]-5-bromo-6-methylpyrimidin-4-one?
3-[2-(2-aminoethoxy)ethyl]-5-bromo-6-methylpyrimidin-4-one has a molecular weight of 276.13 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethoxy)ethyl]-5-bromo-6-methylpyrimidin-4-one is sourced from PubChem (CID 103482384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).