3-[(4-hydroxycyclohexyl)methylamino]pyrazine-2-carboxylic acid

C12H17N3O3 — CID 114148596

IUPAC3-[(4-hydroxycyclohexyl)methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1NCC1CCC(O)CC1
InChIInChI=1S/C12H17N3O3/c16-9-3-1-8(2-4-9)7-15-11-10(12(17)18)13-5-6-14-11/h5-6,8-9,16H,1-4,7H2,(H,14,15)(H,17,18)
InChIKeyXGDMOJJOVGOSJB-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.14
Rot. Bonds4

About 3-[(4-hydroxycyclohexyl)methylamino]pyrazine-2-carboxylic acid

3-[(4-hydroxycyclohexyl)methylamino]pyrazine-2-carboxylic acid (PubChem CID 114148596) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-[(4-hydroxycyclohexyl)methylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-hydroxycyclohexyl)methylamino]pyrazine-2-carboxylic acid
PubChem CID114148596
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-[(4-hydroxycyclohexyl)methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1NCC1CCC(O)CC1
InChIInChI=1S/C12H17N3O3/c16-9-3-1-8(2-4-9)7-15-11-10(12(17)18)13-5-6-14-11/h5-6,8-9,16H,1-4,7H2,(H,14,15)(H,17,18)
InChIKeyXGDMOJJOVGOSJB-UHFFFAOYSA-N
XLogP1.14
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-Cyclopentylpropyl)amino]pyrazine-2-carboxylic acid
CID 114136465
5-[3-(2,2,2-Trifluoro-1-hydroxyethyl)piperidin-1-yl]pyrazine-2-carboxylic acid
CID 122051930
5-[[3-(Trifluoromethyl)cyclohexyl]amino]pyrazine-2-carboxylic acid
CID 122052829
5-[[2-(Trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid
CID 122054176
5-[[1-Hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid
CID 122055692
5-[(3,3-Difluorocyclohexyl)methylamino]pyrazine-2-carboxylic acid
CID 122057187
5-[(4,4-Difluorocyclohexyl)methylamino]pyrazine-2-carboxylic acid
CID 122057203
5-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid
CID 122057478
5-[(2,2-Difluorocyclohexyl)methylamino]pyrazine-2-carboxylic acid
CID 122057804
5-[[(1S,2S)-2-(2,2,2-trifluoroethyl)cyclohexyl]amino]pyrazine-2-carboxylic acid
CID 122057851
5-[[4-(Difluoromethyl)cyclohexyl]amino]pyrazine-2-carboxylic acid
CID 122058211
5-[[4-(Trifluoromethyl)cyclohexyl]amino]pyrazine-2-carboxylic acid
CID 166255899

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxycyclohexyl)methylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(4-hydroxycyclohexyl)methylamino]pyrazine-2-carboxylic acid (CID 114148596) is 3-[(4-hydroxycyclohexyl)methylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(4-hydroxycyclohexyl)methylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(4-hydroxycyclohexyl)methylamino]pyrazine-2-carboxylic acid is O=C(O)c1nccnc1NCC1CCC(O)CC1.
What is the InChIKey of 3-[(4-hydroxycyclohexyl)methylamino]pyrazine-2-carboxylic acid?
The InChIKey is XGDMOJJOVGOSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-9-3-1-8(2-4-9)7-15-11-10(12(17)18)13-5-6-14-11/h5-6,8-9,16H,1-4,7H2,(H,14,15)(H,17,18).
What are the key properties of 3-[(4-hydroxycyclohexyl)methylamino]pyrazine-2-carboxylic acid?
3-[(4-hydroxycyclohexyl)methylamino]pyrazine-2-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxycyclohexyl)methylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 114148596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).