2-butyl-N-[3-[6-(4-fluoro-3-nitroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

C29H28FN5O4 — CID 174549037

IUPAC2-butyl-N-[3-[6-(4-fluoro-3-nitroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCCCCc1ccccc1C(=O)Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc(F)c([N+](=O)[O-])c3)n2)c1C
InChIInChI=1S/C29H28FN5O4/c1-4-5-9-19-10-6-7-11-22(19)28(36)33-24-13-8-12-21(18(24)2)25-17-34(3)29(37)27(32-25)31-20-14-15-23(30)26(16-20)35(38)39/h6-8,10-17H,4-5,9H2,1-3H3,(H,31,32)(H,33,36)
InChIKeyVYHLEHBUQYOLQF-UHFFFAOYSA-N
MW529.57 g/mol
LogP6.14
Rot. Bonds9

About 2-butyl-N-[3-[6-(4-fluoro-3-nitroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

2-butyl-N-[3-[6-(4-fluoro-3-nitroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 174549037) has the molecular formula C29H28FN5O4 and a molecular weight of 529.57 g/mol. Its IUPAC name is 2-butyl-N-[3-[6-(4-fluoro-3-nitroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name2-butyl-N-[3-[6-(4-fluoro-3-nitroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
PubChem CID174549037
Molecular FormulaC29H28FN5O4
Molecular Weight529.57 g/mol
Exact Mass529.21
IUPAC Name2-butyl-N-[3-[6-(4-fluoro-3-nitroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCCCCc1ccccc1C(=O)Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc(F)c([N+](=O)[O-])c3)n2)c1C
InChIInChI=1S/C29H28FN5O4/c1-4-5-9-19-10-6-7-11-22(19)28(36)33-24-13-8-12-21(18(24)2)25-17-34(3)29(37)27(32-25)31-20-14-15-23(30)26(16-20)35(38)39/h6-8,10-17H,4-5,9H2,1-3H3,(H,31,32)(H,33,36)
InChIKeyVYHLEHBUQYOLQF-UHFFFAOYSA-N
XLogP6.14
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-butyl-N-[2-methyl-3-[4-methyl-6-(4-nitroanilino)-5-oxopyrazin-2-yl]phenyl]benzamide
CID 174563976
2-butyl-N-[3-[6-[3-[[cyanomethyl(methyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 174549019
2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-[[methyl(methylsulfonyl)amino]methyl]anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 174548975
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(methylamino)-3-nitroanilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 58729034
2-butyl-N-[3-[4-ethyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 174548989
2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 175258599
2-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide
CID 174563969
2-butyl-N-[3-[8-[4-(N,N'-dimethylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]-2-methylphenyl]benzamide
CID 118071911
4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-hydroxybenzoic acid
CID 58728966
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-[4-(hydroxymethyl)-3-methoxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58729009
2-butyl-N-[2-methyl-3-[1-methyl-5-[(2-methylsulfonylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]phenyl]benzamide
CID 174709251

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[3-[6-(4-fluoro-3-nitroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The IUPAC name of 2-butyl-N-[3-[6-(4-fluoro-3-nitroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 174549037) is 2-butyl-N-[3-[6-(4-fluoro-3-nitroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 2-butyl-N-[3-[6-(4-fluoro-3-nitroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 2-butyl-N-[3-[6-(4-fluoro-3-nitroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is CCCCc1ccccc1C(=O)Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc(F)c([N+](=O)[O-])c3)n2)c1C.
What is the InChIKey of 2-butyl-N-[3-[6-(4-fluoro-3-nitroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The InChIKey is VYHLEHBUQYOLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O4/c1-4-5-9-19-10-6-7-11-22(19)28(36)33-24-13-8-12-21(18(24)2)25-17-34(3)29(37)27(32-25)31-20-14-15-23(30)26(16-20)35(38)39/h6-8,10-17H,4-5,9H2,1-3H3,(H,31,32)(H,33,36).
What are the key properties of 2-butyl-N-[3-[6-(4-fluoro-3-nitroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
2-butyl-N-[3-[6-(4-fluoro-3-nitroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 529.57 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[3-[6-(4-fluoro-3-nitroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 174549037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).