6-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1,2,4-triazine-5-carboxylic acid

C15H11N7O4 — CID 118591965

IUPAC6-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1,2,4-triazine-5-carboxylic acid
SMILESNc1nc(-c2nncnc2C(=O)O)c(N)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H11N7O4/c16-12-8(6-1-3-7(4-2-6)14(23)24)20-13(17)10(21-12)9-11(15(25)26)18-5-19-22-9/h1-5H,(H2,16,21)(H2,17,20)(H,23,24)(H,25,26)
InChIKeyUSYRCWFRPDEVMI-UHFFFAOYSA-N
MW353.30 g/mol
LogP0.56
Rot. Bonds4

About 6-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1,2,4-triazine-5-carboxylic acid

6-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1,2,4-triazine-5-carboxylic acid (PubChem CID 118591965) has the molecular formula C15H11N7O4 and a molecular weight of 353.30 g/mol. Its IUPAC name is 6-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1,2,4-triazine-5-carboxylic acid.

Molecular Properties

Compound Name6-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1,2,4-triazine-5-carboxylic acid
PubChem CID118591965
Molecular FormulaC15H11N7O4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC Name6-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1,2,4-triazine-5-carboxylic acid
SMILESNc1nc(-c2nncnc2C(=O)O)c(N)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H11N7O4/c16-12-8(6-1-3-7(4-2-6)14(23)24)20-13(17)10(21-12)9-11(15(25)26)18-5-19-22-9/h1-5H,(H2,16,21)(H2,17,20)(H,23,24)(H,25,26)
InChIKeyUSYRCWFRPDEVMI-UHFFFAOYSA-N
XLogP0.56
TPSA191.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1,2,4-triazine-5-carboxylic acid?
The IUPAC name of 6-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1,2,4-triazine-5-carboxylic acid (CID 118591965) is 6-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1,2,4-triazine-5-carboxylic acid.
What is the SMILES notation for 6-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1,2,4-triazine-5-carboxylic acid?
The canonical SMILES for 6-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1,2,4-triazine-5-carboxylic acid is Nc1nc(-c2nncnc2C(=O)O)c(N)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 6-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1,2,4-triazine-5-carboxylic acid?
The InChIKey is USYRCWFRPDEVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N7O4/c16-12-8(6-1-3-7(4-2-6)14(23)24)20-13(17)10(21-12)9-11(15(25)26)18-5-19-22-9/h1-5H,(H2,16,21)(H2,17,20)(H,23,24)(H,25,26).
What are the key properties of 6-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1,2,4-triazine-5-carboxylic acid?
6-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1,2,4-triazine-5-carboxylic acid has a molecular weight of 353.30 g/mol, XLogP of 0.56, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1,2,4-triazine-5-carboxylic acid is sourced from PubChem (CID 118591965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).