5-bromo-4-N-(2-butylsulfonylphenyl)-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine

C26H32BrN5O4S — CID 58235779

About 5-bromo-4-N-(2-butylsulfonylphenyl)-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine

5-bromo-4-N-(2-butylsulfonylphenyl)-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 58235779) has the molecular formula C26H32BrN5O4S and a molecular weight of 590.54 g/mol. Its IUPAC name is 5-bromo-4-N-(2-butylsulfonylphenyl)-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(2-butylsulfonylphenyl)-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 58235779
• Molecular Formula: C26H32BrN5O4S
• Molecular Weight: 590.54 g/mol
• Exact Mass: 589.14
• IUPAC Name: 5-bromo-4-N-(2-butylsulfonylphenyl)-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
• SMILES: CCCCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OCC)ncc1Br
• InChI: InChI=1S/C26H32BrN5O4S/c1-3-5-16-37(33,34)24-9-7-6-8-22(24)29-25-20(27)18-28-26(31-25)30-21-11-10-19(17-23(21)36-4-2)32-12-14-35-15-13-32/h6-11,17-18H,3-5,12-16H2,1-2H3,(H2,28,29,30,31)
• InChIKey: MDCVJZSTZBXGDN-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.54
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(2-butylsulfonylphenyl)-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(2-butylsulfonylphenyl)-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (CID 58235779) is 5-bromo-4-N-(2-butylsulfonylphenyl)-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(2-butylsulfonylphenyl)-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(2-butylsulfonylphenyl)-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is CCCCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OCC)ncc1Br.

What is the InChIKey of 5-bromo-4-N-(2-butylsulfonylphenyl)-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?

The InChIKey is MDCVJZSTZBXGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN5O4S/c1-3-5-16-37(33,34)24-9-7-6-8-22(24)29-25-20(27)18-28-26(31-25)30-21-11-10-19(17-23(21)36-4-2)32-12-14-35-15-13-32/h6-11,17-18H,3-5,12-16H2,1-2H3,(H2,28,29,30,31).

What are the key properties of 5-bromo-4-N-(2-butylsulfonylphenyl)-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?

5-bromo-4-N-(2-butylsulfonylphenyl)-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 590.54 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(2-butylsulfonylphenyl)-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58235779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).