1-[(5-methylpyrazin-2-yl)methylamino]cyclohexane-1-carboxylic acid

C13H19N3O2 — CID 114997429

IUPAC1-[(5-methylpyrazin-2-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESCc1cnc(CNC2(C(=O)O)CCCCC2)cn1
InChIInChI=1S/C13H19N3O2/c1-10-7-15-11(8-14-10)9-16-13(12(17)18)5-3-2-4-6-13/h7-8,16H,2-6,9H2,1H3,(H,17,18)
InChIKeyXJCVXOVMJPQDHD-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.66
Rot. Bonds4

About 1-[(5-methylpyrazin-2-yl)methylamino]cyclohexane-1-carboxylic acid

1-[(5-methylpyrazin-2-yl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 114997429) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[(5-methylpyrazin-2-yl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methylpyrazin-2-yl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID114997429
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-[(5-methylpyrazin-2-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESCc1cnc(CNC2(C(=O)O)CCCCC2)cn1
InChIInChI=1S/C13H19N3O2/c1-10-7-15-11(8-14-10)9-16-13(12(17)18)5-3-2-4-6-13/h7-8,16H,2-6,9H2,1H3,(H,17,18)
InChIKeyXJCVXOVMJPQDHD-UHFFFAOYSA-N
XLogP1.66
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylpyrazin-2-yl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5-methylpyrazin-2-yl)methylamino]cyclohexane-1-carboxylic acid (CID 114997429) is 1-[(5-methylpyrazin-2-yl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-methylpyrazin-2-yl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5-methylpyrazin-2-yl)methylamino]cyclohexane-1-carboxylic acid is Cc1cnc(CNC2(C(=O)O)CCCCC2)cn1.
What is the InChIKey of 1-[(5-methylpyrazin-2-yl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is XJCVXOVMJPQDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10-7-15-11(8-14-10)9-16-13(12(17)18)5-3-2-4-6-13/h7-8,16H,2-6,9H2,1H3,(H,17,18).
What are the key properties of 1-[(5-methylpyrazin-2-yl)methylamino]cyclohexane-1-carboxylic acid?
1-[(5-methylpyrazin-2-yl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylpyrazin-2-yl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114997429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).