2-[2-hydroxyethyl-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol

C20H22F3N5O2S — CID 67432944

About 2-[2-hydroxyethyl-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol

2-[2-hydroxyethyl-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol (PubChem CID 67432944) has the molecular formula C20H22F3N5O2S and a molecular weight of 453.49 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol.

Molecular Properties

• Compound Name: 2-[2-hydroxyethyl-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol
• PubChem CID: 67432944
• Molecular Formula: C20H22F3N5O2S
• Molecular Weight: 453.49 g/mol
• Exact Mass: 453.14
• IUPAC Name: 2-[2-hydroxyethyl-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CN(CCO)CCO)s2)c1
• InChI: InChI=1S/C20H22F3N5O2S/c1-13-8-14(16-11-25-18(31-16)12-28(4-6-29)5-7-30)10-15(9-13)26-19-24-3-2-17(27-19)20(21,22)23/h2-3,8-11,29-30H,4-7,12H2,1H3,(H,24,26,27)
• InChIKey: UPKTYIGVSQCXSI-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 94.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.49
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-hydroxyethyl-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol (CID 67432944) is 2-[2-hydroxyethyl-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol.

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

The canonical SMILES for 2-[2-hydroxyethyl-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CN(CCO)CCO)s2)c1.

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

The InChIKey is UPKTYIGVSQCXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2S/c1-13-8-14(16-11-25-18(31-16)12-28(4-6-29)5-7-30)10-15(9-13)26-19-24-3-2-17(27-19)20(21,22)23/h2-3,8-11,29-30H,4-7,12H2,1H3,(H,24,26,27).

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

2-[2-hydroxyethyl-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol has a molecular weight of 453.49 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxyethyl-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol is sourced from PubChem (CID 67432944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).