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

C9H13N3O2 — CID 114586535

IUPAC4-[3-(aminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one
SMILESNCC1CC(Oc2cc(=O)[nH]cn2)C1
InChIInChI=1S/C9H13N3O2/c10-4-6-1-7(2-6)14-9-3-8(13)11-5-12-9/h3,5-7H,1-2,4,10H2,(H,11,12,13)
InChIKeyNGVIPNHLSUGSPG-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.11
Rot. Bonds3

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

4-[3-(aminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one (PubChem CID 114586535) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-[3-(aminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(aminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one
PubChem CID114586535
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name4-[3-(aminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one
SMILESNCC1CC(Oc2cc(=O)[nH]cn2)C1
InChIInChI=1S/C9H13N3O2/c10-4-6-1-7(2-6)14-9-3-8(13)11-5-12-9/h3,5-7H,1-2,4,10H2,(H,11,12,13)
InChIKeyNGVIPNHLSUGSPG-UHFFFAOYSA-N
XLogP-0.11
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(aminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one (CID 114586535) is 4-[3-(aminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(aminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(aminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one is NCC1CC(Oc2cc(=O)[nH]cn2)C1.
What is the InChIKey of 4-[3-(aminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one?
The InChIKey is NGVIPNHLSUGSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c10-4-6-1-7(2-6)14-9-3-8(13)11-5-12-9/h3,5-7H,1-2,4,10H2,(H,11,12,13).
What are the key properties of 4-[3-(aminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one?
4-[3-(aminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one has a molecular weight of 195.22 g/mol, XLogP of -0.11, 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-1H-pyrimidin-6-one is sourced from PubChem (CID 114586535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).