methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate;N-(3-methylsulfanylphenyl)-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine

C33H29F3N8O3S4 — CID 157286732

About methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate;N-(3-methylsulfanylphenyl)-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine

methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate;N-(3-methylsulfanylphenyl)-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine (PubChem CID 157286732) has the molecular formula C33H29F3N8O3S4 and a molecular weight of 770.91 g/mol. Its IUPAC name is methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate;N-(3-methylsulfanylphenyl)-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate;N-(3-methylsulfanylphenyl)-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine
• PubChem CID: 157286732
• Molecular Formula: C33H29F3N8O3S4
• Molecular Weight: 770.91 g/mol
• Exact Mass: 770.12
• IUPAC Name: methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate;N-(3-methylsulfanylphenyl)-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine
• SMILES: COC(=O)c1nc(-c2ccnc(Nc3cc(OC)cc(C(F)(F)F)c3)n2)sc1SC.CSc1cccc(Nc2nccc(-c3ncc(C)s3)n2)c1
• InChI: InChI=1S/C18H15F3N4O3S2.C15H14N4S2/c1-27-11-7-9(18(19,20)21)6-10(8-11)23-17-22-5-4-12(24-17)14-25-13(15(26)28-2)16(29-3)30-14;1-10-9-17-14(21-10)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20-2/h4-8H,1-3H3,(H,22,23,24);3-9H,1-2H3,(H,16,18,19)
• InChIKey: BAHYGTVCAVMVKN-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 136.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.91
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate;N-(3-methylsulfanylphenyl)-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine?

The IUPAC name of methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate;N-(3-methylsulfanylphenyl)-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine (CID 157286732) is methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate;N-(3-methylsulfanylphenyl)-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine.

What is the SMILES notation for methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate;N-(3-methylsulfanylphenyl)-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine?

The canonical SMILES for methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate;N-(3-methylsulfanylphenyl)-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine is COC(=O)c1nc(-c2ccnc(Nc3cc(OC)cc(C(F)(F)F)c3)n2)sc1SC.CSc1cccc(Nc2nccc(-c3ncc(C)s3)n2)c1.

What is the InChIKey of methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate;N-(3-methylsulfanylphenyl)-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine?

The InChIKey is BAHYGTVCAVMVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3S2.C15H14N4S2/c1-27-11-7-9(18(19,20)21)6-10(8-11)23-17-22-5-4-12(24-17)14-25-13(15(26)28-2)16(29-3)30-14;1-10-9-17-14(21-10)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20-2/h4-8H,1-3H3,(H,22,23,24);3-9H,1-2H3,(H,16,18,19).

What are the key properties of methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate;N-(3-methylsulfanylphenyl)-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine?

methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate;N-(3-methylsulfanylphenyl)-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine has a molecular weight of 770.91 g/mol, XLogP of 9.25, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate;N-(3-methylsulfanylphenyl)-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 157286732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).