4-[(3,5-dimethylpyrazin-2-yl)amino]-4-oxobutanoic acid

C10H13N3O3 — CID 2800619

IUPAC4-[(3,5-dimethylpyrazin-2-yl)amino]-4-oxobutanoic acid
SMILESCc1cnc(NC(=O)CCC(=O)O)c(C)n1
InChIInChI=1S/C10H13N3O3/c1-6-5-11-10(7(2)12-6)13-8(14)3-4-9(15)16/h5H,3-4H2,1-2H3,(H,15,16)(H,11,13,14)
InChIKeyBPGGKTNMMUYSLE-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.90
Rot. Bonds4

About 4-[(3,5-dimethylpyrazin-2-yl)amino]-4-oxobutanoic acid

4-[(3,5-dimethylpyrazin-2-yl)amino]-4-oxobutanoic acid (PubChem CID 2800619) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazin-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazin-2-yl)amino]-4-oxobutanoic acid
PubChem CID2800619
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name4-[(3,5-dimethylpyrazin-2-yl)amino]-4-oxobutanoic acid
SMILESCc1cnc(NC(=O)CCC(=O)O)c(C)n1
InChIInChI=1S/C10H13N3O3/c1-6-5-11-10(7(2)12-6)13-8(14)3-4-9(15)16/h5H,3-4H2,1-2H3,(H,15,16)(H,11,13,14)
InChIKeyBPGGKTNMMUYSLE-UHFFFAOYSA-N
XLogP0.90
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazin-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3,5-dimethylpyrazin-2-yl)amino]-4-oxobutanoic acid (CID 2800619) is 4-[(3,5-dimethylpyrazin-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3,5-dimethylpyrazin-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3,5-dimethylpyrazin-2-yl)amino]-4-oxobutanoic acid is Cc1cnc(NC(=O)CCC(=O)O)c(C)n1.
What is the InChIKey of 4-[(3,5-dimethylpyrazin-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is BPGGKTNMMUYSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-6-5-11-10(7(2)12-6)13-8(14)3-4-9(15)16/h5H,3-4H2,1-2H3,(H,15,16)(H,11,13,14).
What are the key properties of 4-[(3,5-dimethylpyrazin-2-yl)amino]-4-oxobutanoic acid?
4-[(3,5-dimethylpyrazin-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpyrazin-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 2800619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).