1-[(3-carbamoylpyrazin-2-yl)amino]cyclohexane-1-carboxylic acid

C12H16N4O3 — CID 55103001

IUPAC1-[(3-carbamoylpyrazin-2-yl)amino]cyclohexane-1-carboxylic acid
SMILESNC(=O)c1nccnc1NC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H16N4O3/c13-9(17)8-10(15-7-6-14-8)16-12(11(18)19)4-2-1-3-5-12/h6-7H,1-5H2,(H2,13,17)(H,15,16)(H,18,19)
InChIKeyXHZKCXUKLFVRRG-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.77
Rot. Bonds4

About 1-[(3-carbamoylpyrazin-2-yl)amino]cyclohexane-1-carboxylic acid

1-[(3-carbamoylpyrazin-2-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 55103001) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-[(3-carbamoylpyrazin-2-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-carbamoylpyrazin-2-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID55103001
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name1-[(3-carbamoylpyrazin-2-yl)amino]cyclohexane-1-carboxylic acid
SMILESNC(=O)c1nccnc1NC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H16N4O3/c13-9(17)8-10(15-7-6-14-8)16-12(11(18)19)4-2-1-3-5-12/h6-7H,1-5H2,(H2,13,17)(H,15,16)(H,18,19)
InChIKeyXHZKCXUKLFVRRG-UHFFFAOYSA-N
XLogP0.77
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamoylpyrazin-2-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3-carbamoylpyrazin-2-yl)amino]cyclohexane-1-carboxylic acid (CID 55103001) is 1-[(3-carbamoylpyrazin-2-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-carbamoylpyrazin-2-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3-carbamoylpyrazin-2-yl)amino]cyclohexane-1-carboxylic acid is NC(=O)c1nccnc1NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(3-carbamoylpyrazin-2-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is XHZKCXUKLFVRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c13-9(17)8-10(15-7-6-14-8)16-12(11(18)19)4-2-1-3-5-12/h6-7H,1-5H2,(H2,13,17)(H,15,16)(H,18,19).
What are the key properties of 1-[(3-carbamoylpyrazin-2-yl)amino]cyclohexane-1-carboxylic acid?
1-[(3-carbamoylpyrazin-2-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamoylpyrazin-2-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55103001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).