4-[2-(aminomethyl)cyclohexyl]oxy-5-chloro-1H-pyrimidin-6-one

C11H16ClN3O2 — CID 114586511

IUPAC4-[2-(aminomethyl)cyclohexyl]oxy-5-chloro-1H-pyrimidin-6-one
SMILESNCC1CCCCC1Oc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H16ClN3O2/c12-9-10(16)14-6-15-11(9)17-8-4-2-1-3-7(8)5-13/h6-8H,1-5,13H2,(H,14,15,16)
InChIKeyXYDLWYMJZGOYTH-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.32
Rot. Bonds3

About 4-[2-(aminomethyl)cyclohexyl]oxy-5-chloro-1H-pyrimidin-6-one

4-[2-(aminomethyl)cyclohexyl]oxy-5-chloro-1H-pyrimidin-6-one (PubChem CID 114586511) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is 4-[2-(aminomethyl)cyclohexyl]oxy-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(aminomethyl)cyclohexyl]oxy-5-chloro-1H-pyrimidin-6-one
PubChem CID114586511
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name4-[2-(aminomethyl)cyclohexyl]oxy-5-chloro-1H-pyrimidin-6-one
SMILESNCC1CCCCC1Oc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H16ClN3O2/c12-9-10(16)14-6-15-11(9)17-8-4-2-1-3-7(8)5-13/h6-8H,1-5,13H2,(H,14,15,16)
InChIKeyXYDLWYMJZGOYTH-UHFFFAOYSA-N
XLogP1.32
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.32
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-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(aminomethyl)cyclohexyl]oxy-5-chloro-1H-pyrimidin-6-one (CID 114586511) is 4-[2-(aminomethyl)cyclohexyl]oxy-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(aminomethyl)cyclohexyl]oxy-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(aminomethyl)cyclohexyl]oxy-5-chloro-1H-pyrimidin-6-one is NCC1CCCCC1Oc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-[2-(aminomethyl)cyclohexyl]oxy-5-chloro-1H-pyrimidin-6-one?
The InChIKey is XYDLWYMJZGOYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c12-9-10(16)14-6-15-11(9)17-8-4-2-1-3-7(8)5-13/h6-8H,1-5,13H2,(H,14,15,16).
What are the key properties of 4-[2-(aminomethyl)cyclohexyl]oxy-5-chloro-1H-pyrimidin-6-one?
4-[2-(aminomethyl)cyclohexyl]oxy-5-chloro-1H-pyrimidin-6-one has a molecular weight of 257.72 g/mol, XLogP of 1.32, 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-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 114586511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).