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

C12H19N3O3 — CID 114586516

IUPAC4-[2-(aminomethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(OC2CCCCC2CN)nc[nH]c1=O
InChIInChI=1S/C12H19N3O3/c1-17-10-11(16)14-7-15-12(10)18-9-5-3-2-4-8(9)6-13/h7-9H,2-6,13H2,1H3,(H,14,15,16)
InChIKeyFHVMZJPXOIHOQA-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.67
Rot. Bonds4

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

4-[2-(aminomethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one (PubChem CID 114586516) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[2-(aminomethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(aminomethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one
PubChem CID114586516
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-[2-(aminomethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(OC2CCCCC2CN)nc[nH]c1=O
InChIInChI=1S/C12H19N3O3/c1-17-10-11(16)14-7-15-12(10)18-9-5-3-2-4-8(9)6-13/h7-9H,2-6,13H2,1H3,(H,14,15,16)
InChIKeyFHVMZJPXOIHOQA-UHFFFAOYSA-N
XLogP0.67
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(aminomethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one (CID 114586516) is 4-[2-(aminomethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(aminomethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(aminomethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one is COc1c(OC2CCCCC2CN)nc[nH]c1=O.
What is the InChIKey of 4-[2-(aminomethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is FHVMZJPXOIHOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-17-10-11(16)14-7-15-12(10)18-9-5-3-2-4-8(9)6-13/h7-9H,2-6,13H2,1H3,(H,14,15,16).
What are the key properties of 4-[2-(aminomethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one?
4-[2-(aminomethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 253.30 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)cyclohexyl]oxy-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 114586516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).