5-[3-(2-methylpropylsulfanyl)propylamino]pyrazine-2-carboxylic acid

C12H19N3O2S — CID 122054578

IUPAC5-[3-(2-methylpropylsulfanyl)propylamino]pyrazine-2-carboxylic acid
SMILESCC(C)CSCCCNc1cnc(C(=O)O)cn1
InChIInChI=1S/C12H19N3O2S/c1-9(2)8-18-5-3-4-13-11-7-14-10(6-15-11)12(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyGRDYOYRPNHEXMG-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.37
Rot. Bonds8

About 5-[3-(2-methylpropylsulfanyl)propylamino]pyrazine-2-carboxylic acid

5-[3-(2-methylpropylsulfanyl)propylamino]pyrazine-2-carboxylic acid (PubChem CID 122054578) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 5-[3-(2-methylpropylsulfanyl)propylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2-methylpropylsulfanyl)propylamino]pyrazine-2-carboxylic acid
PubChem CID122054578
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name5-[3-(2-methylpropylsulfanyl)propylamino]pyrazine-2-carboxylic acid
SMILESCC(C)CSCCCNc1cnc(C(=O)O)cn1
InChIInChI=1S/C12H19N3O2S/c1-9(2)8-18-5-3-4-13-11-7-14-10(6-15-11)12(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyGRDYOYRPNHEXMG-UHFFFAOYSA-N
XLogP2.37
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.37
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-(7-methyloctylamino)pyrazine-2-carboxylic acid
CID 107815534
5-(4-hydroxypentylamino)pyrazine-2-carboxylic acid
CID 106136489
5-(2-acetamidoethylamino)pyrazine-2-carboxylic acid
CID 107372326
5-[(5-methoxy-4,4-dimethylpentyl)amino]pyrazine-2-carboxylic acid
CID 122057461
5-[2-(ethylsulfonylamino)ethylamino]pyrazine-2-carboxylic acid
CID 122053496
5-(butylamino)-N-(2-methylpropyl)pyrazine-2-carboxamide
CID 109272533
5-[1-(dimethylamino)propan-2-ylamino]pyrazine-2-carboxylic acid
CID 82949530
N-(2-methylpropyl)-5-(pentylamino)pyrazine-2-carboxamide
CID 109272804
5-[3-(dimethylamino)propylamino]-N-(2-methylpropyl)pyrazine-2-carboxamide
CID 109272741
5-[2-(3,3-difluorocyclobutyl)ethylamino]pyrazine-2-carboxylic acid
CID 122058141
5-[3-(3,4-dimethoxyphenyl)propylamino]pyrazine-2-carboxylic acid
CID 122053296
5-(2-cycloheptyloxyethylamino)pyrazine-2-carboxylic acid
CID 122053882

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-methylpropylsulfanyl)propylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[3-(2-methylpropylsulfanyl)propylamino]pyrazine-2-carboxylic acid (CID 122054578) is 5-[3-(2-methylpropylsulfanyl)propylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[3-(2-methylpropylsulfanyl)propylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[3-(2-methylpropylsulfanyl)propylamino]pyrazine-2-carboxylic acid is CC(C)CSCCCNc1cnc(C(=O)O)cn1.
What is the InChIKey of 5-[3-(2-methylpropylsulfanyl)propylamino]pyrazine-2-carboxylic acid?
The InChIKey is GRDYOYRPNHEXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-9(2)8-18-5-3-4-13-11-7-14-10(6-15-11)12(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 5-[3-(2-methylpropylsulfanyl)propylamino]pyrazine-2-carboxylic acid?
5-[3-(2-methylpropylsulfanyl)propylamino]pyrazine-2-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-methylpropylsulfanyl)propylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122054578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).