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

C24H20Cl2N6O5 — CID 174288957

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

2-[[6-(carboxymethylamino)-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 174288957) has the molecular formula C24H20Cl2N6O5 and a molecular weight of 543.37 g/mol. Its IUPAC name is 2-[[6-(carboxymethylamino)-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[6-(carboxymethylamino)-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
• PubChem CID: 174288957
• Molecular Formula: C24H20Cl2N6O5
• Molecular Weight: 543.37 g/mol
• Exact Mass: 542.09
• IUPAC Name: 2-[[6-(carboxymethylamino)-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
• SMILES: Cc1nc(NCC(=O)O)c(NCc2ncc(-c3cc(Cl)ccc3Cl)o2)c(Nc2ccccc2C(=O)O)n1
• InChI: InChI=1S/C24H20Cl2N6O5/c1-12-30-22(29-11-20(33)34)21(23(31-12)32-17-5-3-2-4-14(17)24(35)36)28-10-19-27-9-18(37-19)15-8-13(25)6-7-16(15)26/h2-9,28H,10-11H2,1H3,(H,33,34)(H,35,36)(H2,29,30,31,32)
• InChIKey: HNQHSVKVSNOGQP-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 162.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.37
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[6-(carboxymethylamino)-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 174288957) is 2-[[6-(carboxymethylamino)-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-(carboxymethylamino)-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?

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

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

The InChIKey is HNQHSVKVSNOGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N6O5/c1-12-30-22(29-11-20(33)34)21(23(31-12)32-17-5-3-2-4-14(17)24(35)36)28-10-19-27-9-18(37-19)15-8-13(25)6-7-16(15)26/h2-9,28H,10-11H2,1H3,(H,33,34)(H,35,36)(H2,29,30,31,32).

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

2-[[6-(carboxymethylamino)-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 543.37 g/mol, XLogP of 5.30, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(carboxymethylamino)-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 174288957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).