2,3-dimethylbenzoic acid;methyl 2,3-dimethyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate

C31H31N5O6 — CID 66713497

About 2,3-dimethylbenzoic acid;methyl 2,3-dimethyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate

2,3-dimethylbenzoic acid;methyl 2,3-dimethyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate (PubChem CID 66713497) has the molecular formula C31H31N5O6 and a molecular weight of 569.62 g/mol. Its IUPAC name is 2,3-dimethylbenzoic acid;methyl 2,3-dimethyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: 2,3-dimethylbenzoic acid;methyl 2,3-dimethyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate
• PubChem CID: 66713497
• Molecular Formula: C31H31N5O6
• Molecular Weight: 569.62 g/mol
• Exact Mass: 569.23
• IUPAC Name: 2,3-dimethylbenzoic acid;methyl 2,3-dimethyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate
• SMILES: COC(=O)c1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1C.Cc1cccc(C(=O)O)c1C
• InChI: InChI=1S/C22H21N5O4.C9H10O2/c1-11-7-15(8-16(13(11)3)20(28)30-4)25-21-23-10-12(2)19(27-21)24-14-5-6-18-17(9-14)26-22(29)31-18;1-6-4-3-5-8(7(6)2)9(10)11/h5-10H,1-4H3,(H,26,29)(H2,23,24,25,27);3-5H,1-2H3,(H,10,11)
• InChIKey: LLSQMNZLDWARBL-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 159.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.62
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbenzoic acid;methyl 2,3-dimethyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate?

The IUPAC name of 2,3-dimethylbenzoic acid;methyl 2,3-dimethyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate (CID 66713497) is 2,3-dimethylbenzoic acid;methyl 2,3-dimethyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate.

What is the SMILES notation for 2,3-dimethylbenzoic acid;methyl 2,3-dimethyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate?

The canonical SMILES for 2,3-dimethylbenzoic acid;methyl 2,3-dimethyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate is COC(=O)c1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1C.Cc1cccc(C(=O)O)c1C.

What is the InChIKey of 2,3-dimethylbenzoic acid;methyl 2,3-dimethyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate?

The InChIKey is LLSQMNZLDWARBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4.C9H10O2/c1-11-7-15(8-16(13(11)3)20(28)30-4)25-21-23-10-12(2)19(27-21)24-14-5-6-18-17(9-14)26-22(29)31-18;1-6-4-3-5-8(7(6)2)9(10)11/h5-10H,1-4H3,(H,26,29)(H2,23,24,25,27);3-5H,1-2H3,(H,10,11).

What are the key properties of 2,3-dimethylbenzoic acid;methyl 2,3-dimethyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate?

2,3-dimethylbenzoic acid;methyl 2,3-dimethyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate has a molecular weight of 569.62 g/mol, XLogP of 6.11, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethylbenzoic acid;methyl 2,3-dimethyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 66713497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).