N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide

C33H37FN4O4 — CID 155288180

About N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide

N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide (PubChem CID 155288180) has the molecular formula C33H37FN4O4 and a molecular weight of 572.68 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide
• PubChem CID: 155288180
• Molecular Formula: C33H37FN4O4
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.28
• IUPAC Name: N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide
• SMILES: COc1cc(-c2cccc(-c3cccc(NC(=O)c4cncn(C)c4=O)c3C)c2C)cc(F)c1CN(C)CC(C)(C)O
• InChI: InChI=1S/C33H37FN4O4/c1-20-23(22-14-28(34)27(30(15-22)42-7)17-37(5)18-33(3,4)41)10-8-11-24(20)25-12-9-13-29(21(25)2)36-31(39)26-16-35-19-38(6)32(26)40/h8-16,19,41H,17-18H2,1-7H3,(H,36,39)
• InChIKey: XUOVCMSCGXVLRD-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?

The IUPAC name of N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide (CID 155288180) is N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?

The canonical SMILES for N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4cncn(C)c4=O)c3C)c2C)cc(F)c1CN(C)CC(C)(C)O.

What is the InChIKey of N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?

The InChIKey is XUOVCMSCGXVLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O4/c1-20-23(22-14-28(34)27(30(15-22)42-7)17-37(5)18-33(3,4)41)10-8-11-24(20)25-12-9-13-29(21(25)2)36-31(39)26-16-35-19-38(6)32(26)40/h8-16,19,41H,17-18H2,1-7H3,(H,36,39).

What are the key properties of N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?

N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide has a molecular weight of 572.68 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 155288180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).