4-[3-(aminomethyl)cyclobutyl]oxy-5-bromo-1H-pyrimidin-6-one

C9H12BrN3O2 — CID 114586539

IUPAC4-[3-(aminomethyl)cyclobutyl]oxy-5-bromo-1H-pyrimidin-6-one
SMILESNCC1CC(Oc2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C9H12BrN3O2/c10-7-8(14)12-4-13-9(7)15-6-1-5(2-6)3-11/h4-6H,1-3,11H2,(H,12,13,14)
InChIKeyYDEQUCOAXXEMIZ-UHFFFAOYSA-N
MW274.12 g/mol
LogP0.65
Rot. Bonds3

About 4-[3-(aminomethyl)cyclobutyl]oxy-5-bromo-1H-pyrimidin-6-one

4-[3-(aminomethyl)cyclobutyl]oxy-5-bromo-1H-pyrimidin-6-one (PubChem CID 114586539) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is 4-[3-(aminomethyl)cyclobutyl]oxy-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(aminomethyl)cyclobutyl]oxy-5-bromo-1H-pyrimidin-6-one
PubChem CID114586539
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Name4-[3-(aminomethyl)cyclobutyl]oxy-5-bromo-1H-pyrimidin-6-one
SMILESNCC1CC(Oc2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C9H12BrN3O2/c10-7-8(14)12-4-13-9(7)15-6-1-5(2-6)3-11/h4-6H,1-3,11H2,(H,12,13,14)
InChIKeyYDEQUCOAXXEMIZ-UHFFFAOYSA-N
XLogP0.65
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-(piperidin-4-ylmethoxy)-1H-pyrimidin-6-one
CID 114586349
4-[3-(aminomethyl)cyclobutyl]oxy-5-chloro-1H-pyrimidin-6-one
CID 114586534
4-[3-(aminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one
CID 114586535
5-amino-4-[3-(aminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one
CID 114586540
4-[3-(aminomethyl)cyclobutyl]oxy-5-iodo-1H-pyrimidin-6-one
CID 114586542
4-(3-aminocyclobutyl)oxy-5-bromo-1H-pyrimidin-6-one
CID 114586549
4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one
CID 114586554
5-bromo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one
CID 114586558
5-iodo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one
CID 114586561
5-bromo-4-(4-methylpentan-2-yloxy)-1H-pyrimidin-6-one
CID 114676116
5-bromo-4-cyclobutyloxy-1H-pyrimidin-6-one
CID 114676380
5-bromo-4-(3-methylbutan-2-yloxy)-1H-pyrimidin-6-one
CID 114676514

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)cyclobutyl]oxy-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(aminomethyl)cyclobutyl]oxy-5-bromo-1H-pyrimidin-6-one (CID 114586539) is 4-[3-(aminomethyl)cyclobutyl]oxy-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(aminomethyl)cyclobutyl]oxy-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(aminomethyl)cyclobutyl]oxy-5-bromo-1H-pyrimidin-6-one is NCC1CC(Oc2nc[nH]c(=O)c2Br)C1.
What is the InChIKey of 4-[3-(aminomethyl)cyclobutyl]oxy-5-bromo-1H-pyrimidin-6-one?
The InChIKey is YDEQUCOAXXEMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2/c10-7-8(14)12-4-13-9(7)15-6-1-5(2-6)3-11/h4-6H,1-3,11H2,(H,12,13,14).
What are the key properties of 4-[3-(aminomethyl)cyclobutyl]oxy-5-bromo-1H-pyrimidin-6-one?
4-[3-(aminomethyl)cyclobutyl]oxy-5-bromo-1H-pyrimidin-6-one has a molecular weight of 274.12 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)cyclobutyl]oxy-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 114586539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).