2-[[6-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxycarbonylamino]ethylsulfanyl]-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid

C31H32Cl2N6O9S — CID 174289726

About 2-[[6-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxycarbonylamino]ethylsulfanyl]-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid

2-[[6-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxycarbonylamino]ethylsulfanyl]-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 174289726) has the molecular formula C31H32Cl2N6O9S and a molecular weight of 735.60 g/mol. Its IUPAC name is 2-[[6-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxycarbonylamino]ethylsulfanyl]-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxycarbonylamino]ethylsulfanyl]-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
• PubChem CID: 174289726
• Molecular Formula: C31H32Cl2N6O9S
• Molecular Weight: 735.60 g/mol
• Exact Mass: 734.13
• IUPAC Name: 2-[[6-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxycarbonylamino]ethylsulfanyl]-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
• SMILES: Cc1nc(Nc2ccccc2C(=O)O)c(NCc2ncc(-c3cc(Cl)ccc3Cl)o2)c(SCCNC(=O)OCCOCCOCC(=O)O)n1
• InChI: InChI=1S/C31H32Cl2N6O9S/c1-18-37-28(39-23-5-3-2-4-20(23)30(42)43)27(36-16-25-35-15-24(48-25)21-14-19(32)6-7-22(21)33)29(38-18)49-13-8-34-31(44)47-12-11-45-9-10-46-17-26(40)41/h2-7,14-15,36H,8-13,16-17H2,1H3,(H,34,44)(H,40,41)(H,42,43)(H,37,38,39)
• InChIKey: NBCSYMMGPPFWHL-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 207.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.60
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxycarbonylamino]ethylsulfanyl]-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?

The IUPAC name of 2-[[6-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxycarbonylamino]ethylsulfanyl]-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 174289726) is 2-[[6-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxycarbonylamino]ethylsulfanyl]-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid.

What is the SMILES notation for 2-[[6-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxycarbonylamino]ethylsulfanyl]-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?

The canonical SMILES for 2-[[6-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxycarbonylamino]ethylsulfanyl]-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid is Cc1nc(Nc2ccccc2C(=O)O)c(NCc2ncc(-c3cc(Cl)ccc3Cl)o2)c(SCCNC(=O)OCCOCCOCC(=O)O)n1.

What is the InChIKey of 2-[[6-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxycarbonylamino]ethylsulfanyl]-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?

The InChIKey is NBCSYMMGPPFWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N6O9S/c1-18-37-28(39-23-5-3-2-4-20(23)30(42)43)27(36-16-25-35-15-24(48-25)21-14-19(32)6-7-22(21)33)29(38-18)49-13-8-34-31(44)47-12-11-45-9-10-46-17-26(40)41/h2-7,14-15,36H,8-13,16-17H2,1H3,(H,34,44)(H,40,41)(H,42,43)(H,37,38,39).

What are the key properties of 2-[[6-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxycarbonylamino]ethylsulfanyl]-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?

2-[[6-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxycarbonylamino]ethylsulfanyl]-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 735.60 g/mol, XLogP of 5.74, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxycarbonylamino]ethylsulfanyl]-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 174289726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).