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

C15H12N6O4 — CID 70843066

IUPAC4-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-imidazole-5-carboxylic acid
SMILESNc1nc(-c2nc[nH]c2C(=O)O)c(N)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H12N6O4/c16-12-8(6-1-3-7(4-2-6)14(22)23)20-13(17)10(21-12)9-11(15(24)25)19-5-18-9/h1-5H,(H2,16,21)(H2,17,20)(H,18,19)(H,22,23)(H,24,25)
InChIKeyMFTJARRBCFJFJM-UHFFFAOYSA-N
MW340.30 g/mol
LogP1.09
Rot. Bonds4

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

4-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-imidazole-5-carboxylic acid (PubChem CID 70843066) has the molecular formula C15H12N6O4 and a molecular weight of 340.30 g/mol. Its IUPAC name is 4-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-imidazole-5-carboxylic acid
PubChem CID70843066
Molecular FormulaC15H12N6O4
Molecular Weight340.30 g/mol
Exact Mass340.09
IUPAC Name4-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-imidazole-5-carboxylic acid
SMILESNc1nc(-c2nc[nH]c2C(=O)O)c(N)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H12N6O4/c16-12-8(6-1-3-7(4-2-6)14(22)23)20-13(17)10(21-12)9-11(15(24)25)19-5-18-9/h1-5H,(H2,16,21)(H2,17,20)(H,18,19)(H,22,23)(H,24,25)
InChIKeyMFTJARRBCFJFJM-UHFFFAOYSA-N
XLogP1.09
TPSA181.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-phenylphenyl)-1H-imidazole-5-carboxylic acid
CID 82303667
6-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1,2,4-triazine-5-carboxylic acid
CID 118591965
4-(5-amino-1-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid
CID 136991871
4-[6-amino-5-(4-carboxyphenyl)-3-[4-(5-methylthiophen-2-yl)phenyl]pyrazin-2-yl]benzoic acid
CID 118591961
4-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid
CID 82296194
6-amino-5-(4-carboxyphenyl)-3-[(6-oxo-1,7-dihydropurin-2-yl)amino]pyrazine-2-carboxylic acid
CID 137014946
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid
CID 82295006
4-(3-bromophenyl)-1H-imidazole-5-carboxylic acid
CID 82304699
4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid
CID 136991848
4-(4,5-difluoro-1H-benzimidazol-2-yl)-1H-imidazole-5-carboxylic acid
CID 136999132
4-(3,4-difluorobenzoyl)-1H-imidazole-5-carboxylic acid
CID 116520126
4-(3,4-dihydro-2H-chromen-6-yl)-1H-imidazole-5-carboxylic acid
CID 82478349

Frequently Asked Questions

What is the IUPAC name of 4-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-imidazole-5-carboxylic acid (CID 70843066) is 4-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-imidazole-5-carboxylic acid is Nc1nc(-c2nc[nH]c2C(=O)O)c(N)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-imidazole-5-carboxylic acid?
The InChIKey is MFTJARRBCFJFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O4/c16-12-8(6-1-3-7(4-2-6)14(22)23)20-13(17)10(21-12)9-11(15(24)25)19-5-18-9/h1-5H,(H2,16,21)(H2,17,20)(H,18,19)(H,22,23)(H,24,25).
What are the key properties of 4-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-imidazole-5-carboxylic acid?
4-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-imidazole-5-carboxylic acid has a molecular weight of 340.30 g/mol, XLogP of 1.09, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6-diamino-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 70843066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).