3,5-diamino-6-(3,4,5-trifluoro-2-methylphenyl)pyrazine-2-carboxylic acid

C12H9F3N4O2 — CID 88852558

IUPAC3,5-diamino-6-(3,4,5-trifluoro-2-methylphenyl)pyrazine-2-carboxylic acid
SMILESCc1c(-c2nc(C(=O)O)c(N)nc2N)cc(F)c(F)c1F
InChIInChI=1S/C12H9F3N4O2/c1-3-4(2-5(13)7(15)6(3)14)8-10(16)19-11(17)9(18-8)12(20)21/h2H,1H3,(H,20,21)(H4,16,17,19)
InChIKeyAWRLUCOFMBAVNR-UHFFFAOYSA-N
MW298.22 g/mol
LogP1.73
Rot. Bonds2

About 3,5-diamino-6-(3,4,5-trifluoro-2-methylphenyl)pyrazine-2-carboxylic acid

3,5-diamino-6-(3,4,5-trifluoro-2-methylphenyl)pyrazine-2-carboxylic acid (PubChem CID 88852558) has the molecular formula C12H9F3N4O2 and a molecular weight of 298.22 g/mol. Its IUPAC name is 3,5-diamino-6-(3,4,5-trifluoro-2-methylphenyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3,5-diamino-6-(3,4,5-trifluoro-2-methylphenyl)pyrazine-2-carboxylic acid
PubChem CID88852558
Molecular FormulaC12H9F3N4O2
Molecular Weight298.22 g/mol
Exact Mass298.07
IUPAC Name3,5-diamino-6-(3,4,5-trifluoro-2-methylphenyl)pyrazine-2-carboxylic acid
SMILESCc1c(-c2nc(C(=O)O)c(N)nc2N)cc(F)c(F)c1F
InChIInChI=1S/C12H9F3N4O2/c1-3-4(2-5(13)7(15)6(3)14)8-10(16)19-11(17)9(18-8)12(20)21/h2H,1H3,(H,20,21)(H4,16,17,19)
InChIKeyAWRLUCOFMBAVNR-UHFFFAOYSA-N
XLogP1.73
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-chloro-5-fluoro-6-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 90441349
4-amino-6-(2,5-difluoro-4-iodophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid
CID 71175280
4-amino-3-chloro-6-(2,4-difluoro-3-methylphenyl)pyridine-2-carboxylic acid
CID 68598483
4-amino-6-(4-bromo-2-fluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid
CID 90440357
3,4,5-trifluoro-2-methylbenzamide
CID 87559978
6-amino-3-(2-fluoro-4-methylphenyl)pyridine-2-carboxylic acid
CID 53229212
5-amino-3-fluoro-2,4-dimethylbenzoic acid
CID 84768923
3-amino-5-chloro-6-methylpyrazine-2-carboxylic acid
CID 129321029
6-amino-3-(3-fluoro-2-methylphenyl)pyridine-2-carboxylic acid
CID 53229220
6-amino-5-chloro-2-(2-fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid
CID 67047973
methyl 3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)pyrazine-2-carboxylate
CID 155209194
4-amino-3-chloro-6-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylic acid
CID 90409966

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-(3,4,5-trifluoro-2-methylphenyl)pyrazine-2-carboxylic acid?
The IUPAC name of 3,5-diamino-6-(3,4,5-trifluoro-2-methylphenyl)pyrazine-2-carboxylic acid (CID 88852558) is 3,5-diamino-6-(3,4,5-trifluoro-2-methylphenyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3,5-diamino-6-(3,4,5-trifluoro-2-methylphenyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 3,5-diamino-6-(3,4,5-trifluoro-2-methylphenyl)pyrazine-2-carboxylic acid is Cc1c(-c2nc(C(=O)O)c(N)nc2N)cc(F)c(F)c1F.
What is the InChIKey of 3,5-diamino-6-(3,4,5-trifluoro-2-methylphenyl)pyrazine-2-carboxylic acid?
The InChIKey is AWRLUCOFMBAVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O2/c1-3-4(2-5(13)7(15)6(3)14)8-10(16)19-11(17)9(18-8)12(20)21/h2H,1H3,(H,20,21)(H4,16,17,19).
What are the key properties of 3,5-diamino-6-(3,4,5-trifluoro-2-methylphenyl)pyrazine-2-carboxylic acid?
3,5-diamino-6-(3,4,5-trifluoro-2-methylphenyl)pyrazine-2-carboxylic acid has a molecular weight of 298.22 g/mol, XLogP of 1.73, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-(3,4,5-trifluoro-2-methylphenyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 88852558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).