2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid

C15H16ClN3O3 — CID 10805749

IUPAC2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid
SMILESCc1c(Cl)nc(NCCc2ccccc2)c(=O)n1CC(=O)O
InChIInChI=1S/C15H16ClN3O3/c1-10-13(16)18-14(15(22)19(10)9-12(20)21)17-8-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,17,18)(H,20,21)
InChIKeyLKIVUPCNAOQUBV-UHFFFAOYSA-N
MW321.76 g/mol
LogP1.94
Rot. Bonds6

About 2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid

2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid (PubChem CID 10805749) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid
PubChem CID10805749
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid
SMILESCc1c(Cl)nc(NCCc2ccccc2)c(=O)n1CC(=O)O
InChIInChI=1S/C15H16ClN3O3/c1-10-13(16)18-14(15(22)19(10)9-12(20)21)17-8-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,17,18)(H,20,21)
InChIKeyLKIVUPCNAOQUBV-UHFFFAOYSA-N
XLogP1.94
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid?
The IUPAC name of 2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid (CID 10805749) is 2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid is Cc1c(Cl)nc(NCCc2ccccc2)c(=O)n1CC(=O)O.
What is the InChIKey of 2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid?
The InChIKey is LKIVUPCNAOQUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-10-13(16)18-14(15(22)19(10)9-12(20)21)17-8-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,17,18)(H,20,21).
What are the key properties of 2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid?
2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid has a molecular weight of 321.76 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid is sourced from PubChem (CID 10805749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).