1-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]cycloheptane-1-carboxylic acid

C15H23N3O2 — CID 114474633

IUPAC1-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]cycloheptane-1-carboxylic acid
SMILESCc1ncc(NCC2(C(=O)O)CCCCCC2)nc1C
InChIInChI=1S/C15H23N3O2/c1-11-12(2)18-13(9-16-11)17-10-15(14(19)20)7-5-3-4-6-8-15/h9H,3-8,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKNJBSDLADQWHBV-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.93
Rot. Bonds4

About 1-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]cycloheptane-1-carboxylic acid

1-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]cycloheptane-1-carboxylic acid (PubChem CID 114474633) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]cycloheptane-1-carboxylic acid
PubChem CID114474633
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name1-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]cycloheptane-1-carboxylic acid
SMILESCc1ncc(NCC2(C(=O)O)CCCCCC2)nc1C
InChIInChI=1S/C15H23N3O2/c1-11-12(2)18-13(9-16-11)17-10-15(14(19)20)7-5-3-4-6-8-15/h9H,3-8,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKNJBSDLADQWHBV-UHFFFAOYSA-N
XLogP2.93
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 113309667
1-[[(6-propoxypyrazin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115436121
1-[[(6-methoxypyrazin-2-yl)amino]methyl]cyclopentane-1-carboxylic acid
CID 113309144
1-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115436140
1-[[(6-ethoxypyrazin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450341
1-[[(6-ethylpyrimidin-4-yl)amino]methyl]cycloheptane-1-carboxylic acid
CID 115443640
5-[(1-methoxycarbonylcyclohexyl)methylamino]pyrazine-2-carboxylic acid
CID 122054843
1-[[(2,5-dimethylpyrimidin-4-yl)amino]methyl]cyclobutane-1-carboxylic acid
CID 166243260
N-[[1-(aminomethyl)cyclopropyl]methyl]-5,6-dimethylpyrazin-2-amine
CID 114477674
1-[[(4-methyl-1,3-thiazol-2-yl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115433243
1-[[(6-propylpyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115433253
1-[[(6-carbamoylpyridazin-3-yl)amino]methyl]cycloheptane-1-carboxylic acid
CID 115443595

Frequently Asked Questions

What is the IUPAC name of 1-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]cycloheptane-1-carboxylic acid (CID 114474633) is 1-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]cycloheptane-1-carboxylic acid is Cc1ncc(NCC2(C(=O)O)CCCCCC2)nc1C.
What is the InChIKey of 1-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]cycloheptane-1-carboxylic acid?
The InChIKey is KNJBSDLADQWHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-11-12(2)18-13(9-16-11)17-10-15(14(19)20)7-5-3-4-6-8-15/h9H,3-8,10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 1-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]cycloheptane-1-carboxylic acid?
1-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]cycloheptane-1-carboxylic acid has a molecular weight of 277.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 114474633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).