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

C10H14ClN3O2 — CID 114586553

IUPAC5-chloro-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one
SMILESCNCC1CC(Oc2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C10H14ClN3O2/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)
InChIKeyNLAGEMICGDYCOY-UHFFFAOYSA-N
MW243.69 g/mol
LogP0.80
Rot. Bonds4

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

5-chloro-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one (PubChem CID 114586553) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is 5-chloro-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one
PubChem CID114586553
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Name5-chloro-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one
SMILESCNCC1CC(Oc2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C10H14ClN3O2/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)
InChIKeyNLAGEMICGDYCOY-UHFFFAOYSA-N
XLogP0.80
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one (CID 114586553) is 5-chloro-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one is CNCC1CC(Oc2nc[nH]c(=O)c2Cl)C1.
What is the InChIKey of 5-chloro-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one?
The InChIKey is NLAGEMICGDYCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2/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-chloro-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one?
5-chloro-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one has a molecular weight of 243.69 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one is sourced from PubChem (CID 114586553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).