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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Related Compounds

4-[[3-(Difluoromethyl)pyrazin-2-yl]amino]butanoic acid
CID 121659159
(3S,4S)-1-(3-methylpyrazin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063636
(3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064092
Ethyl 3-[(3,6-diethylpyrazin-2-yl)amino]butanoate
CID 22278702
Methyl 3-[[3-(aminomethylamino)-5-methylpyrazin-2-yl]amino]propanoate
CID 70886675
Methyl 3-[(3,5-dimethylpyrazin-2-yl)amino]propanoate
CID 91202639
2-[(6-Methylpyrazin-2-yl)amino]butanoic acid
CID 175697889
Methyl 3-[(3,6-dimethylpyrazin-2-yl)amino]propanoate
CID 60631998
Ethyl 4-[(3,6-dimethylpyrazin-2-yl)amino]butanoate
CID 60634151
Ethyl 3-[(3,6-dimethylpyrazin-2-yl)amino]propanoate
CID 62005226
Methyl 2-[(3,6-dimethylpyrazin-2-yl)amino]-3-methylbutanoate
CID 62006219
3-[(3-Cyanopyrazin-2-yl)amino]propanoic acid
CID 62672681

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).