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

C25H21Cl2N5O5 — CID 174289628

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

2-[[4-(carboxymethylamino)-3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-methyl-2-pyridinyl]amino]benzoic acid (PubChem CID 174289628) has the molecular formula C25H21Cl2N5O5 and a molecular weight of 542.38 g/mol. Its IUPAC name is 2-[[4-(carboxymethylamino)-3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-methyl-2-pyridinyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-(carboxymethylamino)-3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-methyl-2-pyridinyl]amino]benzoic acid
• PubChem CID: 174289628
• Molecular Formula: C25H21Cl2N5O5
• Molecular Weight: 542.38 g/mol
• Exact Mass: 541.09
• IUPAC Name: 2-[[4-(carboxymethylamino)-3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-methyl-2-pyridinyl]amino]benzoic acid
• SMILES: Cc1cc(NCC(=O)O)c(NCc2ncc(-c3cc(Cl)ccc3Cl)o2)c(Nc2ccccc2C(=O)O)n1
• InChI: InChI=1S/C25H21Cl2N5O5/c1-13-8-19(28-12-22(33)34)23(24(31-13)32-18-5-3-2-4-15(18)25(35)36)30-11-21-29-10-20(37-21)16-9-14(26)6-7-17(16)27/h2-10,30H,11-12H2,1H3,(H,33,34)(H,35,36)(H2,28,31,32)
• InChIKey: URQFQMVLNUXNKR-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 149.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.38
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(carboxymethylamino)-3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-methyl-2-pyridinyl]amino]benzoic acid (CID 174289628) is 2-[[4-(carboxymethylamino)-3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-methyl-2-pyridinyl]amino]benzoic acid.

What is the SMILES notation for 2-[[4-(carboxymethylamino)-3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-methyl-2-pyridinyl]amino]benzoic acid?

The canonical SMILES for 2-[[4-(carboxymethylamino)-3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-methyl-2-pyridinyl]amino]benzoic acid is Cc1cc(NCC(=O)O)c(NCc2ncc(-c3cc(Cl)ccc3Cl)o2)c(Nc2ccccc2C(=O)O)n1.

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

The InChIKey is URQFQMVLNUXNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N5O5/c1-13-8-19(28-12-22(33)34)23(24(31-13)32-18-5-3-2-4-15(18)25(35)36)30-11-21-29-10-20(37-21)16-9-14(26)6-7-17(16)27/h2-10,30H,11-12H2,1H3,(H,33,34)(H,35,36)(H2,28,31,32).

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

2-[[4-(carboxymethylamino)-3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-methyl-2-pyridinyl]amino]benzoic acid has a molecular weight of 542.38 g/mol, XLogP of 5.90, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(carboxymethylamino)-3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-methyl-2-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 174289628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).