5-[(5-methoxy-4,4-dimethylpentyl)amino]pyrazine-2-carboxylic acid

C13H21N3O3 — CID 122057461

IUPAC5-[(5-methoxy-4,4-dimethylpentyl)amino]pyrazine-2-carboxylic acid
SMILESCOCC(C)(C)CCCNc1cnc(C(=O)O)cn1
InChIInChI=1S/C13H21N3O3/c1-13(2,9-19-3)5-4-6-14-11-8-15-10(7-16-11)12(17)18/h7-8H,4-6,9H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyINHXBCJRCZRBFN-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.04
Rot. Bonds8

About 5-[(5-methoxy-4,4-dimethylpentyl)amino]pyrazine-2-carboxylic acid

5-[(5-methoxy-4,4-dimethylpentyl)amino]pyrazine-2-carboxylic acid (PubChem CID 122057461) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-[(5-methoxy-4,4-dimethylpentyl)amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-methoxy-4,4-dimethylpentyl)amino]pyrazine-2-carboxylic acid
PubChem CID122057461
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name5-[(5-methoxy-4,4-dimethylpentyl)amino]pyrazine-2-carboxylic acid
SMILESCOCC(C)(C)CCCNc1cnc(C(=O)O)cn1
InChIInChI=1S/C13H21N3O3/c1-13(2,9-19-3)5-4-6-14-11-8-15-10(7-16-11)12(17)18/h7-8H,4-6,9H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyINHXBCJRCZRBFN-UHFFFAOYSA-N
XLogP2.04
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-hydroxypentylamino)pyrazine-2-carboxylic acid
CID 106136489
5-[(2-methoxy-2-methylpropyl)amino]pyrazine-2-carboxylic acid
CID 104765944
5-(7-methyloctylamino)pyrazine-2-carboxylic acid
CID 107815534
5-(2-acetamidoethylamino)pyrazine-2-carboxylic acid
CID 107372326
5-[3-(3,4-dimethoxyphenyl)propylamino]pyrazine-2-carboxylic acid
CID 122053296
methyl 5-(butylamino)pyrazine-2-carboxylate
CID 68565370
5-[3-(2-methylpropylsulfanyl)propylamino]pyrazine-2-carboxylic acid
CID 122054578
5-[2-(3-methoxy-4-methylphenyl)ethylamino]pyrazine-2-carboxylic acid
CID 122053945
5-[2-(3-methoxyphenyl)ethylamino]pyrazine-2-carboxylic acid
CID 107853484
5-(3-methoxypropylamino)-N-(2,4,6-trimethylphenyl)pyrazine-2-carboxamide
CID 109276297
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-[(5-methoxy-4,4-dimethylpentyl)amino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(5-methoxy-4,4-dimethylpentyl)amino]pyrazine-2-carboxylic acid (CID 122057461) is 5-[(5-methoxy-4,4-dimethylpentyl)amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(5-methoxy-4,4-dimethylpentyl)amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(5-methoxy-4,4-dimethylpentyl)amino]pyrazine-2-carboxylic acid is COCC(C)(C)CCCNc1cnc(C(=O)O)cn1.
What is the InChIKey of 5-[(5-methoxy-4,4-dimethylpentyl)amino]pyrazine-2-carboxylic acid?
The InChIKey is INHXBCJRCZRBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-13(2,9-19-3)5-4-6-14-11-8-15-10(7-16-11)12(17)18/h7-8H,4-6,9H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 5-[(5-methoxy-4,4-dimethylpentyl)amino]pyrazine-2-carboxylic acid?
5-[(5-methoxy-4,4-dimethylpentyl)amino]pyrazine-2-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methoxy-4,4-dimethylpentyl)amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122057461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).