5-bromo-1-methyl-3-[(2-methylcyclohexyl)amino]pyrazin-2-one

C12H18BrN3O — CID 155662575

IUPAC5-bromo-1-methyl-3-[(2-methylcyclohexyl)amino]pyrazin-2-one
SMILESCC1CCCCC1Nc1nc(Br)cn(C)c1=O
InChIInChI=1S/C12H18BrN3O/c1-8-5-3-4-6-9(8)14-11-12(17)16(2)7-10(13)15-11/h7-9H,3-6H2,1-2H3,(H,14,15)
InChIKeyXRUQWGAZNTUIJN-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.53
Rot. Bonds2

About 5-bromo-1-methyl-3-[(2-methylcyclohexyl)amino]pyrazin-2-one

5-bromo-1-methyl-3-[(2-methylcyclohexyl)amino]pyrazin-2-one (PubChem CID 155662575) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-[(2-methylcyclohexyl)amino]pyrazin-2-one.

Molecular Properties

Compound Name5-bromo-1-methyl-3-[(2-methylcyclohexyl)amino]pyrazin-2-one
PubChem CID155662575
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name5-bromo-1-methyl-3-[(2-methylcyclohexyl)amino]pyrazin-2-one
SMILESCC1CCCCC1Nc1nc(Br)cn(C)c1=O
InChIInChI=1S/C12H18BrN3O/c1-8-5-3-4-6-9(8)14-11-12(17)16(2)7-10(13)15-11/h7-9H,3-6H2,1-2H3,(H,14,15)
InChIKeyXRUQWGAZNTUIJN-UHFFFAOYSA-N
XLogP2.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-[(2-methylcyclohexyl)amino]pyrazin-2-one?
The IUPAC name of 5-bromo-1-methyl-3-[(2-methylcyclohexyl)amino]pyrazin-2-one (CID 155662575) is 5-bromo-1-methyl-3-[(2-methylcyclohexyl)amino]pyrazin-2-one.
What is the SMILES notation for 5-bromo-1-methyl-3-[(2-methylcyclohexyl)amino]pyrazin-2-one?
The canonical SMILES for 5-bromo-1-methyl-3-[(2-methylcyclohexyl)amino]pyrazin-2-one is CC1CCCCC1Nc1nc(Br)cn(C)c1=O.
What is the InChIKey of 5-bromo-1-methyl-3-[(2-methylcyclohexyl)amino]pyrazin-2-one?
The InChIKey is XRUQWGAZNTUIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-8-5-3-4-6-9(8)14-11-12(17)16(2)7-10(13)15-11/h7-9H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 5-bromo-1-methyl-3-[(2-methylcyclohexyl)amino]pyrazin-2-one?
5-bromo-1-methyl-3-[(2-methylcyclohexyl)amino]pyrazin-2-one has a molecular weight of 300.20 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-[(2-methylcyclohexyl)amino]pyrazin-2-one is sourced from PubChem (CID 155662575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).