4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-hydroxybenzoic acid

C30H30N4O5 — CID 58728966

IUPAC4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-hydroxybenzoic acid
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)O)c(O)c2)n1
InChIInChI=1S/C30H30N4O5/c1-17-21(7-6-8-23(17)33-27(36)18-9-11-19(12-10-18)30(2,3)4)24-16-34(5)28(37)26(32-24)31-20-13-14-22(29(38)39)25(35)15-20/h6-16,35H,1-5H3,(H,31,32)(H,33,36)(H,38,39)
InChIKeyJUPHNNGXZLGBBG-UHFFFAOYSA-N
MW526.59 g/mol
LogP5.45
Rot. Bonds6

About 4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-hydroxybenzoic acid

4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-hydroxybenzoic acid (PubChem CID 58728966) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is 4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-hydroxybenzoic acid
PubChem CID58728966
Molecular FormulaC30H30N4O5
Molecular Weight526.59 g/mol
Exact Mass526.22
IUPAC Name4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-hydroxybenzoic acid
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)O)c(O)c2)n1
InChIInChI=1S/C30H30N4O5/c1-17-21(7-6-8-23(17)33-27(36)18-9-11-19(12-10-18)30(2,3)4)24-16-34(5)28(37)26(32-24)31-20-13-14-22(29(38)39)25(35)15-20/h6-16,35H,1-5H3,(H,31,32)(H,33,36)(H,38,39)
InChIKeyJUPHNNGXZLGBBG-UHFFFAOYSA-N
XLogP5.45
TPSA133.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorobenzamide
CID 68605277
N-[3-[6-[3-(benzylamino)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 66895931
4-tert-butyl-N-[3-[6-[3-(hydroxymethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 11852272
4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-sulfamoylanilino)pyrazin-2-yl]phenyl]benzamide
CID 58728997
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-methylsulfonylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide
CID 11852476
4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-propan-2-ylanilino)pyrazin-2-yl]phenyl]benzamide
CID 163268587
N-[3-[6-[3-amino-4-(thiomorpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 66895364
4-tert-butyl-N-[3-[6-[4-(2-hydroxyethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58729053
4-tert-butyl-N-[3-[6-[4-(hydroxymethyl)-3-methoxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58729009
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(methylamino)-3-nitroanilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 58729034
4-[[6-[3-[(6-tert-butylpyridine-3-carbonyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoic acid
CID 66895560
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[(1-oxidopyridin-1-ium-3-yl)amino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 66895532

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-hydroxybenzoic acid (CID 58728966) is 4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-hydroxybenzoic acid is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)O)c(O)c2)n1.
What is the InChIKey of 4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-hydroxybenzoic acid?
The InChIKey is JUPHNNGXZLGBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-17-21(7-6-8-23(17)33-27(36)18-9-11-19(12-10-18)30(2,3)4)24-16-34(5)28(37)26(32-24)31-20-13-14-22(29(38)39)25(35)15-20/h6-16,35H,1-5H3,(H,31,32)(H,33,36)(H,38,39).
What are the key properties of 4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-hydroxybenzoic acid?
4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-hydroxybenzoic acid has a molecular weight of 526.59 g/mol, XLogP of 5.45, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 58728966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).