1-[2-(aminomethyl)-5-ethylcyclohexyl]pyrimidin-2-one

C13H21N3O — CID 43428534

IUPAC1-[2-(aminomethyl)-5-ethylcyclohexyl]pyrimidin-2-one
SMILESCCC1CCC(CN)C(n2cccnc2=O)C1
InChIInChI=1S/C13H21N3O/c1-2-10-4-5-11(9-14)12(8-10)16-7-3-6-15-13(16)17/h3,6-7,10-12H,2,4-5,8-9,14H2,1H3
InChIKeyXOTBVRZSOGXGBL-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.57
Rot. Bonds3

About 1-[2-(aminomethyl)-5-ethylcyclohexyl]pyrimidin-2-one

1-[2-(aminomethyl)-5-ethylcyclohexyl]pyrimidin-2-one (PubChem CID 43428534) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-5-ethylcyclohexyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-5-ethylcyclohexyl]pyrimidin-2-one
PubChem CID43428534
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-[2-(aminomethyl)-5-ethylcyclohexyl]pyrimidin-2-one
SMILESCCC1CCC(CN)C(n2cccnc2=O)C1
InChIInChI=1S/C13H21N3O/c1-2-10-4-5-11(9-14)12(8-10)16-7-3-6-15-13(16)17/h3,6-7,10-12H,2,4-5,8-9,14H2,1H3
InChIKeyXOTBVRZSOGXGBL-UHFFFAOYSA-N
XLogP1.57
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-5-ethylcyclohexyl]pyrimidin-2-one?
The IUPAC name of 1-[2-(aminomethyl)-5-ethylcyclohexyl]pyrimidin-2-one (CID 43428534) is 1-[2-(aminomethyl)-5-ethylcyclohexyl]pyrimidin-2-one.
What is the SMILES notation for 1-[2-(aminomethyl)-5-ethylcyclohexyl]pyrimidin-2-one?
The canonical SMILES for 1-[2-(aminomethyl)-5-ethylcyclohexyl]pyrimidin-2-one is CCC1CCC(CN)C(n2cccnc2=O)C1.
What is the InChIKey of 1-[2-(aminomethyl)-5-ethylcyclohexyl]pyrimidin-2-one?
The InChIKey is XOTBVRZSOGXGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-2-10-4-5-11(9-14)12(8-10)16-7-3-6-15-13(16)17/h3,6-7,10-12H,2,4-5,8-9,14H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-5-ethylcyclohexyl]pyrimidin-2-one?
1-[2-(aminomethyl)-5-ethylcyclohexyl]pyrimidin-2-one has a molecular weight of 235.33 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-5-ethylcyclohexyl]pyrimidin-2-one is sourced from PubChem (CID 43428534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).