2-bromo-N-(2,6-diethylphenyl)-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide

C38H41BrN6O2 — CID 46917418

About 2-bromo-N-(2,6-diethylphenyl)-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide

2-bromo-N-(2,6-diethylphenyl)-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide (PubChem CID 46917418) has the molecular formula C38H41BrN6O2 and a molecular weight of 693.69 g/mol. Its IUPAC name is 2-bromo-N-(2,6-diethylphenyl)-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2-bromo-N-(2,6-diethylphenyl)-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
• PubChem CID: 46917418
• Molecular Formula: C38H41BrN6O2
• Molecular Weight: 693.69 g/mol
• Exact Mass: 692.25
• IUPAC Name: 2-bromo-N-(2,6-diethylphenyl)-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
• SMILES: CCc1cccc(CC)c1NC(=O)c1ccc(Nc2nccc(-c3cc(C(=O)Nc4c(CC)cccc4CC)c(Br)n3C)n2)c(C)c1
• InChI: InChI=1S/C38H41BrN6O2/c1-7-24-13-11-14-25(8-2)33(24)43-36(46)28-17-18-30(23(5)21-28)41-38-40-20-19-31(42-38)32-22-29(35(39)45(32)6)37(47)44-34-26(9-3)15-12-16-27(34)10-4/h11-22H,7-10H2,1-6H3,(H,43,46)(H,44,47)(H,40,41,42)
• InChIKey: SYIMAUYSHQYZOJ-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 100.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.69
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,6-diethylphenyl)-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide?

The IUPAC name of 2-bromo-N-(2,6-diethylphenyl)-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide (CID 46917418) is 2-bromo-N-(2,6-diethylphenyl)-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide.

What is the SMILES notation for 2-bromo-N-(2,6-diethylphenyl)-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide?

The canonical SMILES for 2-bromo-N-(2,6-diethylphenyl)-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1ccc(Nc2nccc(-c3cc(C(=O)Nc4c(CC)cccc4CC)c(Br)n3C)n2)c(C)c1.

What is the InChIKey of 2-bromo-N-(2,6-diethylphenyl)-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide?

The InChIKey is SYIMAUYSHQYZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41BrN6O2/c1-7-24-13-11-14-25(8-2)33(24)43-36(46)28-17-18-30(23(5)21-28)41-38-40-20-19-31(42-38)32-22-29(35(39)45(32)6)37(47)44-34-26(9-3)15-12-16-27(34)10-4/h11-22H,7-10H2,1-6H3,(H,43,46)(H,44,47)(H,40,41,42).

What are the key properties of 2-bromo-N-(2,6-diethylphenyl)-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide?

2-bromo-N-(2,6-diethylphenyl)-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide has a molecular weight of 693.69 g/mol, XLogP of 9.05, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-(2,6-diethylphenyl)-5-[2-[4-[(2,6-diethylphenyl)carbamoyl]-2-methylanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 46917418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).