3-[(2-chlorocyclohexyl)amino]-1-propan-2-ylpyrazin-2-one

C13H20ClN3O — CID 65028826

IUPAC3-[(2-chlorocyclohexyl)amino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(NC2CCCCC2Cl)c1=O
InChIInChI=1S/C13H20ClN3O/c1-9(2)17-8-7-15-12(13(17)18)16-11-6-4-3-5-10(11)14/h7-11H,3-6H2,1-2H3,(H,15,16)
InChIKeyLAWLLLHBYXMWNM-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.79
Rot. Bonds3

About 3-[(2-chlorocyclohexyl)amino]-1-propan-2-ylpyrazin-2-one

3-[(2-chlorocyclohexyl)amino]-1-propan-2-ylpyrazin-2-one (PubChem CID 65028826) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 3-[(2-chlorocyclohexyl)amino]-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-[(2-chlorocyclohexyl)amino]-1-propan-2-ylpyrazin-2-one
PubChem CID65028826
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name3-[(2-chlorocyclohexyl)amino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(NC2CCCCC2Cl)c1=O
InChIInChI=1S/C13H20ClN3O/c1-9(2)17-8-7-15-12(13(17)18)16-11-6-4-3-5-10(11)14/h7-11H,3-6H2,1-2H3,(H,15,16)
InChIKeyLAWLLLHBYXMWNM-UHFFFAOYSA-N
XLogP2.79
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorocyclohexyl)amino]-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-[(2-chlorocyclohexyl)amino]-1-propan-2-ylpyrazin-2-one (CID 65028826) is 3-[(2-chlorocyclohexyl)amino]-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-[(2-chlorocyclohexyl)amino]-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-[(2-chlorocyclohexyl)amino]-1-propan-2-ylpyrazin-2-one is CC(C)n1ccnc(NC2CCCCC2Cl)c1=O.
What is the InChIKey of 3-[(2-chlorocyclohexyl)amino]-1-propan-2-ylpyrazin-2-one?
The InChIKey is LAWLLLHBYXMWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-9(2)17-8-7-15-12(13(17)18)16-11-6-4-3-5-10(11)14/h7-11H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 3-[(2-chlorocyclohexyl)amino]-1-propan-2-ylpyrazin-2-one?
3-[(2-chlorocyclohexyl)amino]-1-propan-2-ylpyrazin-2-one has a molecular weight of 269.78 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorocyclohexyl)amino]-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 65028826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).