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

C10H14BrN3O2 — CID 114586558

IUPAC5-bromo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one
SMILESCNCC1CC(Oc2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C10H14BrN3O2/c1-12-4-6-2-7(3-6)16-10-8(11)9(15)13-5-14-10/h5-7,12H,2-4H2,1H3,(H,13,14,15)
InChIKeyZXAGNJRCOXUJLB-UHFFFAOYSA-N
MW288.14 g/mol
LogP0.91
Rot. Bonds4

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

5-bromo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one (PubChem CID 114586558) has the molecular formula C10H14BrN3O2 and a molecular weight of 288.14 g/mol. Its IUPAC name is 5-bromo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one
PubChem CID114586558
Molecular FormulaC10H14BrN3O2
Molecular Weight288.14 g/mol
Exact Mass287.03
IUPAC Name5-bromo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one
SMILESCNCC1CC(Oc2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C10H14BrN3O2/c1-12-4-6-2-7(3-6)16-10-8(11)9(15)13-5-14-10/h5-7,12H,2-4H2,1H3,(H,13,14,15)
InChIKeyZXAGNJRCOXUJLB-UHFFFAOYSA-N
XLogP0.91
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-(4-methylpiperidin-3-yl)oxy-1H-pyrimidin-6-one
CID 102954732
5-bromo-4-(piperidin-4-ylmethoxy)-1H-pyrimidin-6-one
CID 114586349
4-[3-(aminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one
CID 114586535
4-[3-(aminomethyl)cyclobutyl]oxy-5-bromo-1H-pyrimidin-6-one
CID 114586539
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
5-chloro-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one
CID 114586553
4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one
CID 114586554
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-(3-methylbutan-2-yloxy)-1H-pyrimidin-6-one
CID 114676514
5-bromo-4-[(3-hydroxycyclobutyl)methylamino]-1H-pyrimidin-6-one
CID 136956894

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one (CID 114586558) is 5-bromo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one is CNCC1CC(Oc2nc[nH]c(=O)c2Br)C1.
What is the InChIKey of 5-bromo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one?
The InChIKey is ZXAGNJRCOXUJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O2/c1-12-4-6-2-7(3-6)16-10-8(11)9(15)13-5-14-10/h5-7,12H,2-4H2,1H3,(H,13,14,15).
What are the key properties of 5-bromo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one?
5-bromo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one has a molecular weight of 288.14 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one is sourced from PubChem (CID 114586558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).