4-methyl-1-(pyrazin-2-ylamino)cyclohexane-1-carboxylic acid

C12H17N3O2 — CID 61289562

IUPAC4-methyl-1-(pyrazin-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCC(Nc2cnccn2)(C(=O)O)CC1
InChIInChI=1S/C12H17N3O2/c1-9-2-4-12(5-3-9,11(16)17)15-10-8-13-6-7-14-10/h6-9H,2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyCMISPSXHKNTOBC-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.92
Rot. Bonds3

About 4-methyl-1-(pyrazin-2-ylamino)cyclohexane-1-carboxylic acid

4-methyl-1-(pyrazin-2-ylamino)cyclohexane-1-carboxylic acid (PubChem CID 61289562) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-methyl-1-(pyrazin-2-ylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(pyrazin-2-ylamino)cyclohexane-1-carboxylic acid
PubChem CID61289562
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-methyl-1-(pyrazin-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCC(Nc2cnccn2)(C(=O)O)CC1
InChIInChI=1S/C12H17N3O2/c1-9-2-4-12(5-3-9,11(16)17)15-10-8-13-6-7-14-10/h6-9H,2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyCMISPSXHKNTOBC-UHFFFAOYSA-N
XLogP1.92
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(pyrazin-2-ylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-(pyrazin-2-ylamino)cyclohexane-1-carboxylic acid (CID 61289562) is 4-methyl-1-(pyrazin-2-ylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(pyrazin-2-ylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-(pyrazin-2-ylamino)cyclohexane-1-carboxylic acid is CC1CCC(Nc2cnccn2)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-(pyrazin-2-ylamino)cyclohexane-1-carboxylic acid?
The InChIKey is CMISPSXHKNTOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-2-4-12(5-3-9,11(16)17)15-10-8-13-6-7-14-10/h6-9H,2-5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-methyl-1-(pyrazin-2-ylamino)cyclohexane-1-carboxylic acid?
4-methyl-1-(pyrazin-2-ylamino)cyclohexane-1-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(pyrazin-2-ylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61289562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).