2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butan-1-ol

C20H22F3N5OS — CID 67432225

About 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butan-1-ol

2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butan-1-ol (PubChem CID 67432225) has the molecular formula C20H22F3N5OS and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butan-1-ol.

Molecular Properties

• Compound Name: 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butan-1-ol
• PubChem CID: 67432225
• Molecular Formula: C20H22F3N5OS
• Molecular Weight: 437.49 g/mol
• Exact Mass: 437.15
• IUPAC Name: 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butan-1-ol
• SMILES: CCC(CO)NCc1ncc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)s1
• InChI: InChI=1S/C20H22F3N5OS/c1-3-14(11-29)25-10-18-26-9-16(30-18)13-6-12(2)7-15(8-13)27-19-24-5-4-17(28-19)20(21,22)23/h4-9,14,25,29H,3,10-11H2,1-2H3,(H,24,27,28)
• InChIKey: JRQXTKDQVOCBMO-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 82.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.49
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butan-1-ol?

The IUPAC name of 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butan-1-ol (CID 67432225) is 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butan-1-ol.

What is the SMILES notation for 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butan-1-ol?

The canonical SMILES for 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butan-1-ol is CCC(CO)NCc1ncc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)s1.

What is the InChIKey of 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butan-1-ol?

The InChIKey is JRQXTKDQVOCBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5OS/c1-3-14(11-29)25-10-18-26-9-16(30-18)13-6-12(2)7-15(8-13)27-19-24-5-4-17(28-19)20(21,22)23/h4-9,14,25,29H,3,10-11H2,1-2H3,(H,24,27,28).

What are the key properties of 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butan-1-ol?

2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butan-1-ol has a molecular weight of 437.49 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butan-1-ol is sourced from PubChem (CID 67432225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).