5-(6-chloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyaniline

C47H39Cl2F3N12O3S3 — CID 157432634

About 5-(6-chloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyaniline

5-(6-chloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyaniline (PubChem CID 157432634) has the molecular formula C47H39Cl2F3N12O3S3 and a molecular weight of 1044.01 g/mol. Its IUPAC name is 5-(6-chloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyaniline.

Molecular Properties

• Compound Name: 5-(6-chloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyaniline
• PubChem CID: 157432634
• Molecular Formula: C47H39Cl2F3N12O3S3
• Molecular Weight: 1044.01 g/mol
• Exact Mass: 1042.18
• IUPAC Name: 5-(6-chloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyaniline
• SMILES: Cc1nc(C)c(-c2cc(Cl)ncn2)s1.Cc1nc(C)c(-c2cc(Oc3ccc(N)cc3)ncn2)s1.Cc1nc(C)c(-c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ncn2)s1
• InChI: InChI=1S/C23H17ClF3N5O2S.C15H14N4OS.C9H8ClN3S/c1-12-21(35-13(2)30-12)19-10-20(29-11-28-19)34-16-6-3-14(4-7-16)31-22(33)32-15-5-8-18(24)17(9-15)23(25,26)27;1-9-15(21-10(2)19-9)13-7-14(18-8-17-13)20-12-5-3-11(16)4-6-12;1-5-9(14-6(2)13-5)7-3-8(10)12-4-11-7/h3-11H,1-2H3,(H2,31,32,33);3-8H,16H2,1-2H3;3-4H,1-2H3
• InChIKey: BQSLKXHMZNZTAS-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 201.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.01
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyaniline?

The IUPAC name of 5-(6-chloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyaniline (CID 157432634) is 5-(6-chloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyaniline.

What is the SMILES notation for 5-(6-chloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyaniline?

The canonical SMILES for 5-(6-chloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyaniline is Cc1nc(C)c(-c2cc(Cl)ncn2)s1.Cc1nc(C)c(-c2cc(Oc3ccc(N)cc3)ncn2)s1.Cc1nc(C)c(-c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ncn2)s1.

What is the InChIKey of 5-(6-chloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyaniline?

The InChIKey is BQSLKXHMZNZTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O2S.C15H14N4OS.C9H8ClN3S/c1-12-21(35-13(2)30-12)19-10-20(29-11-28-19)34-16-6-3-14(4-7-16)31-22(33)32-15-5-8-18(24)17(9-15)23(25,26)27;1-9-15(21-10(2)19-9)13-7-14(18-8-17-13)20-12-5-3-11(16)4-6-12;1-5-9(14-6(2)13-5)7-3-8(10)12-4-11-7/h3-11H,1-2H3,(H2,31,32,33);3-8H,16H2,1-2H3;3-4H,1-2H3.

What are the key properties of 5-(6-chloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyaniline?

5-(6-chloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyaniline has a molecular weight of 1044.01 g/mol, XLogP of 13.79, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-chloropyrimidin-4-yl)-2,4-dimethyl-1,3-thiazole;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 157432634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).