4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylic acid;[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol;methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate

C49H43F3N12O6S3 — CID 159318691

About 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylic acid;[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol;methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate

4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylic acid;[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol;methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate (PubChem CID 159318691) has the molecular formula C49H43F3N12O6S3 and a molecular weight of 1049.16 g/mol. Its IUPAC name is 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylic acid;[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol;methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

• Compound Name: 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylic acid;[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol;methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate
• PubChem CID: 159318691
• Molecular Formula: C49H43F3N12O6S3
• Molecular Weight: 1049.16 g/mol
• Exact Mass: 1048.25
• IUPAC Name: 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylic acid;[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol;methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate
• SMILES: COC(=O)c1nc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)cs1.COc1cc(Nc2nccc(-c3csc(CO)n3)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(Nc2nccc(-c3csc(C(=O)O)n3)n2)c1
• InChI: InChI=1S/C17H16N4O2S.C16H13F3N4O2S.C16H14N4O2S/c1-10-6-11(2)8-12(7-10)19-17-18-5-4-13(21-17)14-9-24-15(20-14)16(22)23-3;1-25-11-5-9(16(17,18)19)4-10(6-11)21-15-20-3-2-12(23-15)13-8-26-14(7-24)22-13;1-9-5-10(2)7-11(6-9)18-16-17-4-3-12(20-16)13-8-23-14(19-13)15(21)22/h4-9H,1-3H3,(H,18,19,21);2-6,8,24H,7H2,1H3,(H,20,21,23);3-8H,1-2H3,(H,21,22)(H,17,18,20)
• InChIKey: LDLZUZKGHVSPHB-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 245.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.16
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylic acid;[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol;methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate (CID 159318691) is 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylic acid;[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol;methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate.

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

The canonical SMILES for 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylic acid;[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol;methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate is COC(=O)c1nc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)cs1.COc1cc(Nc2nccc(-c3csc(CO)n3)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(Nc2nccc(-c3csc(C(=O)O)n3)n2)c1.

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

The InChIKey is LDLZUZKGHVSPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S.C16H13F3N4O2S.C16H14N4O2S/c1-10-6-11(2)8-12(7-10)19-17-18-5-4-13(21-17)14-9-24-15(20-14)16(22)23-3;1-25-11-5-9(16(17,18)19)4-10(6-11)21-15-20-3-2-12(23-15)13-8-26-14(7-24)22-13;1-9-5-10(2)7-11(6-9)18-16-17-4-3-12(20-16)13-8-23-14(19-13)15(21)22/h4-9H,1-3H3,(H,18,19,21);2-6,8,24H,7H2,1H3,(H,20,21,23);3-8H,1-2H3,(H,21,22)(H,17,18,20).

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

4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylic acid;[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol;methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 1049.16 g/mol, XLogP of 11.27, 13 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylic acid;[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol;methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 159318691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).