3,5-diamino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid

C12H9F3N4O2 — CID 140591034

IUPAC3,5-diamino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
SMILESNc1nc(N)c(-c2ccc(C(F)(F)F)cc2)nc1C(=O)O
InChIInChI=1S/C12H9F3N4O2/c13-12(14,15)6-3-1-5(2-4-6)7-9(16)19-10(17)8(18-7)11(20)21/h1-4H,(H,20,21)(H4,16,17,19)
InChIKeyPFZDRXOXGHVDPQ-UHFFFAOYSA-N
MW298.22 g/mol
LogP2.03
Rot. Bonds2

About 3,5-diamino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid

3,5-diamino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid (PubChem CID 140591034) has the molecular formula C12H9F3N4O2 and a molecular weight of 298.22 g/mol. Its IUPAC name is 3,5-diamino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3,5-diamino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
PubChem CID140591034
Molecular FormulaC12H9F3N4O2
Molecular Weight298.22 g/mol
Exact Mass298.07
IUPAC Name3,5-diamino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
SMILESNc1nc(N)c(-c2ccc(C(F)(F)F)cc2)nc1C(=O)O
InChIInChI=1S/C12H9F3N4O2/c13-12(14,15)6-3-1-5(2-4-6)7-9(16)19-10(17)8(18-7)11(20)21/h1-4H,(H,20,21)(H4,16,17,19)
InChIKeyPFZDRXOXGHVDPQ-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-diamino-N-(diaminomethylidene)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 155520905
3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 177376674
2-Methoxycarbonyl-3-amino-5-phenyl-6-methyl-pyrazine
CID 13638030
3-Amino-6-(4-fluorophenyl)pyrazine-2-carboxylic acid
CID 59852392
3-Amino-6-(3-fluorophenyl)pyrazine-2-carboxylic acid
CID 59852410
5-[Methyl(3-methylbutyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
CID 67504975
3-Amino-5-(difluoromethyl)-6-[5-(difluoromethyl)-3-methyl-2-pyridinyl]pyrazine-2-carboxylic acid
CID 68110019
3-Amino-6-(2-fluorophenyl)pyrazine-2-carboxylic acid
CID 68161169
3-Amino-6-(2-(trifluoromethyl)phenyl)pyrazine-2-carboxylic acid
CID 68161616
3,5-Diamino-6-[2-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
CID 68161633
3,5-Diamino-6-(2-fluorophenyl)pyrazine-2-carboxylic acid
CID 68162350
5-(Cyclopropylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
CID 68802693

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3,5-diamino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid (CID 140591034) is 3,5-diamino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3,5-diamino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3,5-diamino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid is Nc1nc(N)c(-c2ccc(C(F)(F)F)cc2)nc1C(=O)O.
What is the InChIKey of 3,5-diamino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
The InChIKey is PFZDRXOXGHVDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O2/c13-12(14,15)6-3-1-5(2-4-6)7-9(16)19-10(17)8(18-7)11(20)21/h1-4H,(H,20,21)(H4,16,17,19).
What are the key properties of 3,5-diamino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
3,5-diamino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid has a molecular weight of 298.22 g/mol, XLogP of 2.03, 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-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 140591034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).