2,5-dichlorobenzenesulfonic acid;4-(dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate

C31H43Cl2N5O5S — CID 87453472

About 2,5-dichlorobenzenesulfonic acid;4-(dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate

2,5-dichlorobenzenesulfonic acid;4-(dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate (PubChem CID 87453472) has the molecular formula C31H43Cl2N5O5S and a molecular weight of 668.69 g/mol. Its IUPAC name is 2,5-dichlorobenzenesulfonic acid;4-(dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: 2,5-dichlorobenzenesulfonic acid;4-(dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
• PubChem CID: 87453472
• Molecular Formula: C31H43Cl2N5O5S
• Molecular Weight: 668.69 g/mol
• Exact Mass: 667.24
• IUPAC Name: 2,5-dichlorobenzenesulfonic acid;4-(dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
• SMILES: CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN(C)C)cc1.O=S(=O)(O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C25H39N5O2.C6H4Cl2O3S/c1-5-6-7-14-27-24-22(19(2)28-25(26)29-24)17-20-10-12-21(13-11-20)18-23(31)32-16-9-8-15-30(3)4;7-4-1-2-5(8)6(3-4)12(9,10)11/h10-13H,5-9,14-18H2,1-4H3,(H3,26,27,28,29);1-3H,(H,9,10,11)
• InChIKey: OWUJXRKNGBZAPH-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 147.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.69
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dichlorobenzenesulfonic acid;4-(dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?

The IUPAC name of 2,5-dichlorobenzenesulfonic acid;4-(dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate (CID 87453472) is 2,5-dichlorobenzenesulfonic acid;4-(dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate.

What is the SMILES notation for 2,5-dichlorobenzenesulfonic acid;4-(dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?

The canonical SMILES for 2,5-dichlorobenzenesulfonic acid;4-(dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate is CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN(C)C)cc1.O=S(=O)(O)c1cc(Cl)ccc1Cl.

What is the InChIKey of 2,5-dichlorobenzenesulfonic acid;4-(dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?

The InChIKey is OWUJXRKNGBZAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O2.C6H4Cl2O3S/c1-5-6-7-14-27-24-22(19(2)28-25(26)29-24)17-20-10-12-21(13-11-20)18-23(31)32-16-9-8-15-30(3)4;7-4-1-2-5(8)6(3-4)12(9,10)11/h10-13H,5-9,14-18H2,1-4H3,(H3,26,27,28,29);1-3H,(H,9,10,11).

What are the key properties of 2,5-dichlorobenzenesulfonic acid;4-(dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?

2,5-dichlorobenzenesulfonic acid;4-(dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate has a molecular weight of 668.69 g/mol, XLogP of 6.23, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichlorobenzenesulfonic acid;4-(dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate is sourced from PubChem (CID 87453472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).