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

C14H23N3O — CID 62938442

IUPAC3-[(3-methylcyclohexyl)amino]-1-propan-2-ylpyrazin-2-one
SMILESCC1CCCC(Nc2nccn(C(C)C)c2=O)C1
InChIInChI=1S/C14H23N3O/c1-10(2)17-8-7-15-13(14(17)18)16-12-6-4-5-11(3)9-12/h7-8,10-12H,4-6,9H2,1-3H3,(H,15,16)
InChIKeyXPTOITWXTFVHLZ-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.81
Rot. Bonds3

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

3-[(3-methylcyclohexyl)amino]-1-propan-2-ylpyrazin-2-one (PubChem CID 62938442) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 3-[(3-methylcyclohexyl)amino]-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-[(3-methylcyclohexyl)amino]-1-propan-2-ylpyrazin-2-one
PubChem CID62938442
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name3-[(3-methylcyclohexyl)amino]-1-propan-2-ylpyrazin-2-one
SMILESCC1CCCC(Nc2nccn(C(C)C)c2=O)C1
InChIInChI=1S/C14H23N3O/c1-10(2)17-8-7-15-13(14(17)18)16-12-6-4-5-11(3)9-12/h7-8,10-12H,4-6,9H2,1-3H3,(H,15,16)
InChIKeyXPTOITWXTFVHLZ-UHFFFAOYSA-N
XLogP2.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylcyclohexyl)amino]-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-[(3-methylcyclohexyl)amino]-1-propan-2-ylpyrazin-2-one (CID 62938442) is 3-[(3-methylcyclohexyl)amino]-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-[(3-methylcyclohexyl)amino]-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-[(3-methylcyclohexyl)amino]-1-propan-2-ylpyrazin-2-one is CC1CCCC(Nc2nccn(C(C)C)c2=O)C1.
What is the InChIKey of 3-[(3-methylcyclohexyl)amino]-1-propan-2-ylpyrazin-2-one?
The InChIKey is XPTOITWXTFVHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-10(2)17-8-7-15-13(14(17)18)16-12-6-4-5-11(3)9-12/h7-8,10-12H,4-6,9H2,1-3H3,(H,15,16).
What are the key properties of 3-[(3-methylcyclohexyl)amino]-1-propan-2-ylpyrazin-2-one?
3-[(3-methylcyclohexyl)amino]-1-propan-2-ylpyrazin-2-one has a molecular weight of 249.36 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylcyclohexyl)amino]-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 62938442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).