2-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-methylbutanoic acid

C12H19N3O2 — CID 114474497

IUPAC2-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-methylbutanoic acid
SMILESCc1ncc(NCC(C(=O)O)C(C)C)nc1C
InChIInChI=1S/C12H19N3O2/c1-7(2)10(12(16)17)5-14-11-6-13-8(3)9(4)15-11/h6-7,10H,5H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyIAMDCGBNSHCXCM-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.86
Rot. Bonds5

About 2-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-methylbutanoic acid

2-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-methylbutanoic acid (PubChem CID 114474497) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-methylbutanoic acid
PubChem CID114474497
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-methylbutanoic acid
SMILESCc1ncc(NCC(C(=O)O)C(C)C)nc1C
InChIInChI=1S/C12H19N3O2/c1-7(2)10(12(16)17)5-14-11-6-13-8(3)9(4)15-11/h6-7,10H,5H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyIAMDCGBNSHCXCM-UHFFFAOYSA-N
XLogP1.86
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-methylbutanoic acid (CID 114474497) is 2-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-methylbutanoic acid is Cc1ncc(NCC(C(=O)O)C(C)C)nc1C.
What is the InChIKey of 2-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-methylbutanoic acid?
The InChIKey is IAMDCGBNSHCXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-7(2)10(12(16)17)5-14-11-6-13-8(3)9(4)15-11/h6-7,10H,5H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-methylbutanoic acid?
2-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-methylbutanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 114474497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).