1-benzyl-3-(but-3-ynylamino)-5-chloro-6-methylpyrazin-2-one

C16H16ClN3O — CID 7119667

IUPAC1-benzyl-3-(but-3-ynylamino)-5-chloro-6-methylpyrazin-2-one
SMILESC#CCCNc1nc(Cl)c(C)n(Cc2ccccc2)c1=O
InChIInChI=1S/C16H16ClN3O/c1-3-4-10-18-15-16(21)20(12(2)14(17)19-15)11-13-8-6-5-7-9-13/h1,5-9H,4,10-11H2,2H3,(H,18,19)
InChIKeyCIKMLHCFTMTRJY-UHFFFAOYSA-N
MW301.78 g/mol
LogP2.69
Rot. Bonds5

About 1-benzyl-3-(but-3-ynylamino)-5-chloro-6-methylpyrazin-2-one

1-benzyl-3-(but-3-ynylamino)-5-chloro-6-methylpyrazin-2-one (PubChem CID 7119667) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 1-benzyl-3-(but-3-ynylamino)-5-chloro-6-methylpyrazin-2-one.

Molecular Properties

Compound Name1-benzyl-3-(but-3-ynylamino)-5-chloro-6-methylpyrazin-2-one
PubChem CID7119667
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name1-benzyl-3-(but-3-ynylamino)-5-chloro-6-methylpyrazin-2-one
SMILESC#CCCNc1nc(Cl)c(C)n(Cc2ccccc2)c1=O
InChIInChI=1S/C16H16ClN3O/c1-3-4-10-18-15-16(21)20(12(2)14(17)19-15)11-13-8-6-5-7-9-13/h1,5-9H,4,10-11H2,2H3,(H,18,19)
InChIKeyCIKMLHCFTMTRJY-UHFFFAOYSA-N
XLogP2.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(but-3-ynylamino)-5-chloro-6-methylpyrazin-2-one?
The IUPAC name of 1-benzyl-3-(but-3-ynylamino)-5-chloro-6-methylpyrazin-2-one (CID 7119667) is 1-benzyl-3-(but-3-ynylamino)-5-chloro-6-methylpyrazin-2-one.
What is the SMILES notation for 1-benzyl-3-(but-3-ynylamino)-5-chloro-6-methylpyrazin-2-one?
The canonical SMILES for 1-benzyl-3-(but-3-ynylamino)-5-chloro-6-methylpyrazin-2-one is C#CCCNc1nc(Cl)c(C)n(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-3-(but-3-ynylamino)-5-chloro-6-methylpyrazin-2-one?
The InChIKey is CIKMLHCFTMTRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-3-4-10-18-15-16(21)20(12(2)14(17)19-15)11-13-8-6-5-7-9-13/h1,5-9H,4,10-11H2,2H3,(H,18,19).
What are the key properties of 1-benzyl-3-(but-3-ynylamino)-5-chloro-6-methylpyrazin-2-one?
1-benzyl-3-(but-3-ynylamino)-5-chloro-6-methylpyrazin-2-one has a molecular weight of 301.78 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(but-3-ynylamino)-5-chloro-6-methylpyrazin-2-one is sourced from PubChem (CID 7119667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).