5-[(2,2-diethyl-4-hydroxybutyl)amino]pyrazine-2-carboxylic acid

C13H21N3O3 — CID 122054100

IUPAC5-[(2,2-diethyl-4-hydroxybutyl)amino]pyrazine-2-carboxylic acid
SMILESCCC(CC)(CCO)CNc1cnc(C(=O)O)cn1
InChIInChI=1S/C13H21N3O3/c1-3-13(4-2,5-6-17)9-16-11-8-14-10(7-15-11)12(18)19/h7-8,17H,3-6,9H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyPLMYZCUBHHYMAN-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.78
Rot. Bonds8

About 5-[(2,2-diethyl-4-hydroxybutyl)amino]pyrazine-2-carboxylic acid

5-[(2,2-diethyl-4-hydroxybutyl)amino]pyrazine-2-carboxylic acid (PubChem CID 122054100) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-[(2,2-diethyl-4-hydroxybutyl)amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,2-diethyl-4-hydroxybutyl)amino]pyrazine-2-carboxylic acid
PubChem CID122054100
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name5-[(2,2-diethyl-4-hydroxybutyl)amino]pyrazine-2-carboxylic acid
SMILESCCC(CC)(CCO)CNc1cnc(C(=O)O)cn1
InChIInChI=1S/C13H21N3O3/c1-3-13(4-2,5-6-17)9-16-11-8-14-10(7-15-11)12(18)19/h7-8,17H,3-6,9H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyPLMYZCUBHHYMAN-UHFFFAOYSA-N
XLogP1.78
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-methoxy-2-methylpropyl)amino]pyrazine-2-carboxylic acid
CID 104765944
5-(2-methylpentan-2-ylamino)pyrazine-2-carboxylic acid
CID 107372559
5-[(4-hydroxy-2-methylbutan-2-yl)carbamoyl]pyrazine-2-carboxylic acid
CID 120689751
[6-[(2,2-diethyl-4-hydroxybutyl)amino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 111515872
5-[[1-(hydroxymethyl)cyclopropyl]methylamino]pyrazine-2-carboxylic acid
CID 115455525
5-(2-acetamidoethylamino)pyrazine-2-carboxylic acid
CID 107372326
5-[[2-(furan-2-yl)-2-hydroxypropyl]amino]pyrazine-2-carboxylic acid
CID 122054001
5-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]pyrazine-2-carboxylic acid
CID 122053923
5-(4-hydroxypentylamino)pyrazine-2-carboxylic acid
CID 106136489
N-(2,2-dimethylbutyl)-5-(ethylamino)pyrazine-2-carboxamide
CID 107377291
5-[2-(ethylsulfonylamino)ethylamino]pyrazine-2-carboxylic acid
CID 122053496
methyl 5-[(5-hydroxy-2,2-dimethylpentyl)amino]pyrazine-2-carboxylate
CID 106148777

Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-diethyl-4-hydroxybutyl)amino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(2,2-diethyl-4-hydroxybutyl)amino]pyrazine-2-carboxylic acid (CID 122054100) is 5-[(2,2-diethyl-4-hydroxybutyl)amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(2,2-diethyl-4-hydroxybutyl)amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(2,2-diethyl-4-hydroxybutyl)amino]pyrazine-2-carboxylic acid is CCC(CC)(CCO)CNc1cnc(C(=O)O)cn1.
What is the InChIKey of 5-[(2,2-diethyl-4-hydroxybutyl)amino]pyrazine-2-carboxylic acid?
The InChIKey is PLMYZCUBHHYMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-13(4-2,5-6-17)9-16-11-8-14-10(7-15-11)12(18)19/h7-8,17H,3-6,9H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 5-[(2,2-diethyl-4-hydroxybutyl)amino]pyrazine-2-carboxylic acid?
5-[(2,2-diethyl-4-hydroxybutyl)amino]pyrazine-2-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-diethyl-4-hydroxybutyl)amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122054100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).