5-[(2-hydroxy-2,5-dimethylhexyl)carbamoyl]pyrazine-2-carboxylic acid

C14H21N3O4 — CID 120685725

IUPAC5-[(2-hydroxy-2,5-dimethylhexyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESCC(C)CCC(C)(O)CNC(=O)c1cnc(C(=O)O)cn1
InChIInChI=1S/C14H21N3O4/c1-9(2)4-5-14(3,21)8-17-12(18)10-6-16-11(7-15-10)13(19)20/h6-7,9,21H,4-5,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyMPCUAMGSHLAXIW-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.09
Rot. Bonds7

About 5-[(2-hydroxy-2,5-dimethylhexyl)carbamoyl]pyrazine-2-carboxylic acid

5-[(2-hydroxy-2,5-dimethylhexyl)carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 120685725) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-[(2-hydroxy-2,5-dimethylhexyl)carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-hydroxy-2,5-dimethylhexyl)carbamoyl]pyrazine-2-carboxylic acid
PubChem CID120685725
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name5-[(2-hydroxy-2,5-dimethylhexyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESCC(C)CCC(C)(O)CNC(=O)c1cnc(C(=O)O)cn1
InChIInChI=1S/C14H21N3O4/c1-9(2)4-5-14(3,21)8-17-12(18)10-6-16-11(7-15-10)13(19)20/h6-7,9,21H,4-5,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyMPCUAMGSHLAXIW-UHFFFAOYSA-N
XLogP1.09
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxy-2,5-dimethylhexyl)pyridine-2-carboxamide
CID 111485413
N-(2-hydroxy-2,5-dimethylhexyl)-2-pyrazin-2-yl-1,3-thiazole-4-carboxamide
CID 111485207
N-(2-hydroxy-2,5-dimethylhexyl)-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 111485259
5-amino-N-(2-hydroxy-2,4-dimethylpentyl)pyridine-2-carboxamide
CID 81316339
5-[(4-hydroxy-2-methylbutan-2-yl)carbamoyl]pyrazine-2-carboxylic acid
CID 120689751
N-(2-hydroxy-2,5-dimethylhexyl)thiophene-3-carboxamide
CID 111485327
N-(2-hydroxy-2,5-dimethylhexyl)-4-(1,2,4-triazol-4-yl)benzamide
CID 111485349
3-hydroxy-N-(2-hydroxy-2,5-dimethylhexyl)benzamide
CID 110025600
5-(furan-2-yl)-N-(2-hydroxy-2,5-dimethylhexyl)-1H-pyrazole-3-carboxamide
CID 111485372
2-ethyl-N-(2-hydroxy-2,5-dimethylhexyl)-5-methylpyrazole-3-carboxamide
CID 111485478
5-chloro-N-(2,2,3-trimethylbutyl)pyrazine-2-carboxamide
CID 107258493
5-[(4-hydroxy-2-methylpentyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685745

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-2,5-dimethylhexyl)carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(2-hydroxy-2,5-dimethylhexyl)carbamoyl]pyrazine-2-carboxylic acid (CID 120685725) is 5-[(2-hydroxy-2,5-dimethylhexyl)carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(2-hydroxy-2,5-dimethylhexyl)carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(2-hydroxy-2,5-dimethylhexyl)carbamoyl]pyrazine-2-carboxylic acid is CC(C)CCC(C)(O)CNC(=O)c1cnc(C(=O)O)cn1.
What is the InChIKey of 5-[(2-hydroxy-2,5-dimethylhexyl)carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is MPCUAMGSHLAXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9(2)4-5-14(3,21)8-17-12(18)10-6-16-11(7-15-10)13(19)20/h6-7,9,21H,4-5,8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 5-[(2-hydroxy-2,5-dimethylhexyl)carbamoyl]pyrazine-2-carboxylic acid?
5-[(2-hydroxy-2,5-dimethylhexyl)carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxy-2,5-dimethylhexyl)carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 120685725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).