N-[3-[3-[4-[[(4-amino-4-oxobutyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide

C33H36FN5O5 — CID 155288524

About N-[3-[3-[4-[[(4-amino-4-oxobutyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide

N-[3-[3-[4-[[(4-amino-4-oxobutyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 155288524) has the molecular formula C33H36FN5O5 and a molecular weight of 601.68 g/mol. Its IUPAC name is N-[3-[3-[4-[[(4-amino-4-oxobutyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[4-[[(4-amino-4-oxobutyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
• PubChem CID: 155288524
• Molecular Formula: C33H36FN5O5
• Molecular Weight: 601.68 g/mol
• Exact Mass: 601.27
• IUPAC Name: N-[3-[3-[4-[[(4-amino-4-oxobutyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
• SMILES: COc1cc(-c2cccc(-c3cccc(NC(=O)c4cn(C)c(=O)n(C)c4=O)c3C)c2C)cc(F)c1CNCCCC(N)=O
• InChI: InChI=1S/C33H36FN5O5/c1-19-22(21-15-27(34)25(29(16-21)44-5)17-36-14-8-13-30(35)40)9-6-10-23(19)24-11-7-12-28(20(24)2)37-31(41)26-18-38(3)33(43)39(4)32(26)42/h6-7,9-12,15-16,18,36H,8,13-14,17H2,1-5H3,(H2,35,40)(H,37,41)
• InChIKey: RQLHFHJOKWSABS-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 137.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.68
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-[[(4-amino-4-oxobutyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

The IUPAC name of N-[3-[3-[4-[[(4-amino-4-oxobutyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (CID 155288524) is N-[3-[3-[4-[[(4-amino-4-oxobutyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-[3-[4-[[(4-amino-4-oxobutyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

The canonical SMILES for N-[3-[3-[4-[[(4-amino-4-oxobutyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4cn(C)c(=O)n(C)c4=O)c3C)c2C)cc(F)c1CNCCCC(N)=O.

What is the InChIKey of N-[3-[3-[4-[[(4-amino-4-oxobutyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

The InChIKey is RQLHFHJOKWSABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O5/c1-19-22(21-15-27(34)25(29(16-21)44-5)17-36-14-8-13-30(35)40)9-6-10-23(19)24-11-7-12-28(20(24)2)37-31(41)26-18-38(3)33(43)39(4)32(26)42/h6-7,9-12,15-16,18,36H,8,13-14,17H2,1-5H3,(H2,35,40)(H,37,41).

What are the key properties of N-[3-[3-[4-[[(4-amino-4-oxobutyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

N-[3-[3-[4-[[(4-amino-4-oxobutyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 601.68 g/mol, XLogP of 3.79, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[4-[[(4-amino-4-oxobutyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 155288524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).