2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-ethyl-1,3-thiazole-4-carboxylate;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate

C71H70N16O8S4 — CID 158336843

About 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-ethyl-1,3-thiazole-4-carboxylate;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate

2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-ethyl-1,3-thiazole-4-carboxylate;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 158336843) has the molecular formula C71H70N16O8S4 and a molecular weight of 1403.71 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-ethyl-1,3-thiazole-4-carboxylate;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-ethyl-1,3-thiazole-4-carboxylate;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 158336843
• Molecular Formula: C71H70N16O8S4
• Molecular Weight: 1403.71 g/mol
• Exact Mass: 1402.44
• IUPAC Name: 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-ethyl-1,3-thiazole-4-carboxylate;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCc1sc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nc1C(=O)OC.COC(=O)c1sc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nc1C.Cc1cc(C)cc(Nc2nccc(-c3nc(C(=O)O)c(C)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)O)s3)n2)c1
• InChI: InChI=1S/C19H20N4O2S.C18H18N4O2S.2C17H16N4O2S/c1-5-15-16(18(24)25-4)23-17(26-15)14-6-7-20-19(22-14)21-13-9-11(2)8-12(3)10-13;1-10-7-11(2)9-13(8-10)21-18-19-6-5-14(22-18)16-20-12(3)15(25-16)17(23)24-4;1-9-6-10(2)8-12(7-9)19-17-18-5-4-13(20-17)15-21-14(16(22)23)11(3)24-15;1-9-6-10(2)8-12(7-9)20-17-18-5-4-13(21-17)15-19-11(3)14(24-15)16(22)23/h6-10H,5H2,1-4H3,(H,20,21,22);5-9H,1-4H3,(H,19,21,22);4-8H,1-3H3,(H,22,23)(H,18,19,20);4-8H,1-3H3,(H,22,23)(H,18,20,21)
• InChIKey: GQRMIEGNFBTTEQ-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 330.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1403.71
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-ethyl-1,3-thiazole-4-carboxylate;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-ethyl-1,3-thiazole-4-carboxylate;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 158336843) is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-ethyl-1,3-thiazole-4-carboxylate;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-ethyl-1,3-thiazole-4-carboxylate;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-ethyl-1,3-thiazole-4-carboxylate;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCc1sc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nc1C(=O)OC.COC(=O)c1sc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nc1C.Cc1cc(C)cc(Nc2nccc(-c3nc(C(=O)O)c(C)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)O)s3)n2)c1.

What is the InChIKey of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-ethyl-1,3-thiazole-4-carboxylate;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is GQRMIEGNFBTTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S.C18H18N4O2S.2C17H16N4O2S/c1-5-15-16(18(24)25-4)23-17(26-15)14-6-7-20-19(22-14)21-13-9-11(2)8-12(3)10-13;1-10-7-11(2)9-13(8-10)21-18-19-6-5-14(22-18)16-20-12(3)15(25-16)17(23)24-4;1-9-6-10(2)8-12(7-9)19-17-18-5-4-13(20-17)15-21-14(16(22)23)11(3)24-15;1-9-6-10(2)8-12(7-9)20-17-18-5-4-13(21-17)15-19-11(3)14(24-15)16(22)23/h6-10H,5H2,1-4H3,(H,20,21,22);5-9H,1-4H3,(H,19,21,22);4-8H,1-3H3,(H,22,23)(H,18,19,20);4-8H,1-3H3,(H,22,23)(H,18,20,21).

What are the key properties of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-ethyl-1,3-thiazole-4-carboxylate;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate?

2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-ethyl-1,3-thiazole-4-carboxylate;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 1403.71 g/mol, XLogP of 16.30, 17 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-ethyl-1,3-thiazole-4-carboxylate;methyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 158336843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).