1-benzyl-5-chloro-3-(pent-4-ynylamino)pyrazin-2-one

C16H16ClN3O — CID 15945656

IUPAC1-benzyl-5-chloro-3-(pent-4-ynylamino)pyrazin-2-one
SMILESC#CCCCNc1nc(Cl)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C16H16ClN3O/c1-2-3-7-10-18-15-16(21)20(12-14(17)19-15)11-13-8-5-4-6-9-13/h1,4-6,8-9,12H,3,7,10-11H2,(H,18,19)
InChIKeyOJGUZTUXRCCJHJ-UHFFFAOYSA-N
MW301.78 g/mol
LogP2.77
Rot. Bonds6

About 1-benzyl-5-chloro-3-(pent-4-ynylamino)pyrazin-2-one

1-benzyl-5-chloro-3-(pent-4-ynylamino)pyrazin-2-one (PubChem CID 15945656) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-(pent-4-ynylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-(pent-4-ynylamino)pyrazin-2-one
PubChem CID15945656
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name1-benzyl-5-chloro-3-(pent-4-ynylamino)pyrazin-2-one
SMILESC#CCCCNc1nc(Cl)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C16H16ClN3O/c1-2-3-7-10-18-15-16(21)20(12-14(17)19-15)11-13-8-5-4-6-9-13/h1,4-6,8-9,12H,3,7,10-11H2,(H,18,19)
InChIKeyOJGUZTUXRCCJHJ-UHFFFAOYSA-N
XLogP2.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 52.77
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-5-chloro-3-(pent-4-ynylamino)pyrazin-2-one?
The IUPAC name of 1-benzyl-5-chloro-3-(pent-4-ynylamino)pyrazin-2-one (CID 15945656) is 1-benzyl-5-chloro-3-(pent-4-ynylamino)pyrazin-2-one.
What is the SMILES notation for 1-benzyl-5-chloro-3-(pent-4-ynylamino)pyrazin-2-one?
The canonical SMILES for 1-benzyl-5-chloro-3-(pent-4-ynylamino)pyrazin-2-one is C#CCCCNc1nc(Cl)cn(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-5-chloro-3-(pent-4-ynylamino)pyrazin-2-one?
The InChIKey is OJGUZTUXRCCJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-2-3-7-10-18-15-16(21)20(12-14(17)19-15)11-13-8-5-4-6-9-13/h1,4-6,8-9,12H,3,7,10-11H2,(H,18,19).
What are the key properties of 1-benzyl-5-chloro-3-(pent-4-ynylamino)pyrazin-2-one?
1-benzyl-5-chloro-3-(pent-4-ynylamino)pyrazin-2-one has a molecular weight of 301.78 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-(pent-4-ynylamino)pyrazin-2-one is sourced from PubChem (CID 15945656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).