3-[2-(2-aminoethoxy)ethyl]-5-bromopyrimidin-4-one

C8H12BrN3O2 — CID 103482383

IUPAC3-[2-(2-aminoethoxy)ethyl]-5-bromopyrimidin-4-one
SMILESNCCOCCn1cncc(Br)c1=O
InChIInChI=1S/C8H12BrN3O2/c9-7-5-11-6-12(8(7)13)2-4-14-3-1-10/h5-6H,1-4,10H2
InChIKeyBOKLSCBWQLACSG-UHFFFAOYSA-N
MW262.11 g/mol
LogP-0.02
Rot. Bonds5

About 3-[2-(2-aminoethoxy)ethyl]-5-bromopyrimidin-4-one

3-[2-(2-aminoethoxy)ethyl]-5-bromopyrimidin-4-one (PubChem CID 103482383) has the molecular formula C8H12BrN3O2 and a molecular weight of 262.11 g/mol. Its IUPAC name is 3-[2-(2-aminoethoxy)ethyl]-5-bromopyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-aminoethoxy)ethyl]-5-bromopyrimidin-4-one
PubChem CID103482383
Molecular FormulaC8H12BrN3O2
Molecular Weight262.11 g/mol
Exact Mass261.01
IUPAC Name3-[2-(2-aminoethoxy)ethyl]-5-bromopyrimidin-4-one
SMILESNCCOCCn1cncc(Br)c1=O
InChIInChI=1S/C8H12BrN3O2/c9-7-5-11-6-12(8(7)13)2-4-14-3-1-10/h5-6H,1-4,10H2
InChIKeyBOKLSCBWQLACSG-UHFFFAOYSA-N
XLogP-0.02
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 5-0.02
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-bromopyrimidin-4-one?
The IUPAC name of 3-[2-(2-aminoethoxy)ethyl]-5-bromopyrimidin-4-one (CID 103482383) is 3-[2-(2-aminoethoxy)ethyl]-5-bromopyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-aminoethoxy)ethyl]-5-bromopyrimidin-4-one?
The canonical SMILES for 3-[2-(2-aminoethoxy)ethyl]-5-bromopyrimidin-4-one is NCCOCCn1cncc(Br)c1=O.
What is the InChIKey of 3-[2-(2-aminoethoxy)ethyl]-5-bromopyrimidin-4-one?
The InChIKey is BOKLSCBWQLACSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2/c9-7-5-11-6-12(8(7)13)2-4-14-3-1-10/h5-6H,1-4,10H2.
What are the key properties of 3-[2-(2-aminoethoxy)ethyl]-5-bromopyrimidin-4-one?
3-[2-(2-aminoethoxy)ethyl]-5-bromopyrimidin-4-one has a molecular weight of 262.11 g/mol, XLogP of -0.02, 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-bromopyrimidin-4-one is sourced from PubChem (CID 103482383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).