4-[2-(aminomethyl)cyclohexyl]oxy-1H-pyrimidin-6-one

C11H17N3O2 — CID 114586512

IUPAC4-[2-(aminomethyl)cyclohexyl]oxy-1H-pyrimidin-6-one
SMILESNCC1CCCCC1Oc1cc(=O)[nH]cn1
InChIInChI=1S/C11H17N3O2/c12-6-8-3-1-2-4-9(8)16-11-5-10(15)13-7-14-11/h5,7-9H,1-4,6,12H2,(H,13,14,15)
InChIKeyLPIJBSYMXYHFHC-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.67
Rot. Bonds3

About 4-[2-(aminomethyl)cyclohexyl]oxy-1H-pyrimidin-6-one

4-[2-(aminomethyl)cyclohexyl]oxy-1H-pyrimidin-6-one (PubChem CID 114586512) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-[2-(aminomethyl)cyclohexyl]oxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(aminomethyl)cyclohexyl]oxy-1H-pyrimidin-6-one
PubChem CID114586512
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name4-[2-(aminomethyl)cyclohexyl]oxy-1H-pyrimidin-6-one
SMILESNCC1CCCCC1Oc1cc(=O)[nH]cn1
InChIInChI=1S/C11H17N3O2/c12-6-8-3-1-2-4-9(8)16-11-5-10(15)13-7-14-11/h5,7-9H,1-4,6,12H2,(H,13,14,15)
InChIKeyLPIJBSYMXYHFHC-UHFFFAOYSA-N
XLogP0.67
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)cyclohexyl]oxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(aminomethyl)cyclohexyl]oxy-1H-pyrimidin-6-one (CID 114586512) is 4-[2-(aminomethyl)cyclohexyl]oxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(aminomethyl)cyclohexyl]oxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(aminomethyl)cyclohexyl]oxy-1H-pyrimidin-6-one is NCC1CCCCC1Oc1cc(=O)[nH]cn1.
What is the InChIKey of 4-[2-(aminomethyl)cyclohexyl]oxy-1H-pyrimidin-6-one?
The InChIKey is LPIJBSYMXYHFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c12-6-8-3-1-2-4-9(8)16-11-5-10(15)13-7-14-11/h5,7-9H,1-4,6,12H2,(H,13,14,15).
What are the key properties of 4-[2-(aminomethyl)cyclohexyl]oxy-1H-pyrimidin-6-one?
4-[2-(aminomethyl)cyclohexyl]oxy-1H-pyrimidin-6-one has a molecular weight of 223.28 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)cyclohexyl]oxy-1H-pyrimidin-6-one is sourced from PubChem (CID 114586512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).