4-aminobenzamide;3-amino-N-(4-carbamoylphenyl)-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid

C38H36N10O5 — CID 159541390

IUPAC4-aminobenzamide;3-amino-N-(4-carbamoylphenyl)-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid
SMILESCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(C(N)=O)cc3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.NC(=O)c1ccc(N)cc1
InChIInChI=1S/C19H17N5O2.C12H11N3O2.C7H8N2O/c1-11-2-4-12(5-3-11)15-10-22-17(20)16(24-15)19(26)23-14-8-6-13(7-9-14)18(21)25;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;8-6-3-1-5(2-4-6)7(9)10/h2-10H,1H3,(H2,20,22)(H2,21,25)(H,23,26);2-6H,1H3,(H2,13,14)(H,16,17);1-4H,8H2,(H2,9,10)
InChIKeyMEGISBODCASGKX-UHFFFAOYSA-N
MW712.77 g/mol
LogP4.49
Rot. Bonds7

About 4-aminobenzamide;3-amino-N-(4-carbamoylphenyl)-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid

4-aminobenzamide;3-amino-N-(4-carbamoylphenyl)-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid (PubChem CID 159541390) has the molecular formula C38H36N10O5 and a molecular weight of 712.77 g/mol. Its IUPAC name is 4-aminobenzamide;3-amino-N-(4-carbamoylphenyl)-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name4-aminobenzamide;3-amino-N-(4-carbamoylphenyl)-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid
PubChem CID159541390
Molecular FormulaC38H36N10O5
Molecular Weight712.77 g/mol
Exact Mass712.29
IUPAC Name4-aminobenzamide;3-amino-N-(4-carbamoylphenyl)-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid
SMILESCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(C(N)=O)cc3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.NC(=O)c1ccc(N)cc1
InChIInChI=1S/C19H17N5O2.C12H11N3O2.C7H8N2O/c1-11-2-4-12(5-3-11)15-10-22-17(20)16(24-15)19(26)23-14-8-6-13(7-9-14)18(21)25;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;8-6-3-1-5(2-4-6)7(9)10/h2-10H,1H3,(H2,20,22)(H2,21,25)(H,23,26);2-6H,1H3,(H2,13,14)(H,16,17);1-4H,8H2,(H2,9,10)
InChIKeyMEGISBODCASGKX-UHFFFAOYSA-N
XLogP4.49
TPSA282.20 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.77
LogP ≤ 54.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3-amino-6-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
CID 10139154
3-amino-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
CID 10182620
3-Amino-n-phenyl-6-(4-(piperidine-1-carbonyl)phenyl)pyrazine-2-carboxamide
CID 52937553
US10030016, Example 207
CID 68161049
4-(5-Amino-6-(phenylcarbamoyl)pyrazin-2-yl)benzoic acid
CID 46833744
3-amino-6-(4-(4-(dimethylamino)piperidine-1-carbonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 59471795
3-Amino-n-phenyl-6-(4-(piperazine-1-carbonyl)phenyl)pyrazine-2-carboxamide
CID 59471967
3-amino-6-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-N-phenylpyrazine-2-carboxamide
CID 59472077
3-amino-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-phenylpyrazine-2-carboxamide
CID 59472211
3-amino-6-[3-(4-methylpiperazine-1-carbonyl)phenyl]-N-phenylpyrazine-2-carboxamide
CID 59471661
3-amino-N-phenyl-6-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 59471726
3-amino-6-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-N-phenylpyrazine-2-carboxamide
CID 59471910

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzamide;3-amino-N-(4-carbamoylphenyl)-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid?
The IUPAC name of 4-aminobenzamide;3-amino-N-(4-carbamoylphenyl)-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid (CID 159541390) is 4-aminobenzamide;3-amino-N-(4-carbamoylphenyl)-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 4-aminobenzamide;3-amino-N-(4-carbamoylphenyl)-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 4-aminobenzamide;3-amino-N-(4-carbamoylphenyl)-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid is Cc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(C(N)=O)cc3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.NC(=O)c1ccc(N)cc1.
What is the InChIKey of 4-aminobenzamide;3-amino-N-(4-carbamoylphenyl)-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid?
The InChIKey is MEGISBODCASGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2.C12H11N3O2.C7H8N2O/c1-11-2-4-12(5-3-11)15-10-22-17(20)16(24-15)19(26)23-14-8-6-13(7-9-14)18(21)25;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;8-6-3-1-5(2-4-6)7(9)10/h2-10H,1H3,(H2,20,22)(H2,21,25)(H,23,26);2-6H,1H3,(H2,13,14)(H,16,17);1-4H,8H2,(H2,9,10).
What are the key properties of 4-aminobenzamide;3-amino-N-(4-carbamoylphenyl)-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid?
4-aminobenzamide;3-amino-N-(4-carbamoylphenyl)-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid has a molecular weight of 712.77 g/mol, XLogP of 4.49, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzamide;3-amino-N-(4-carbamoylphenyl)-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 159541390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).