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

C20H21F3N4O2S — CID 67432172

IUPAC2-methyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]butane-2,3-diol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(C)(O)C(C)(C)O)s2)c1
InChIInChI=1S/C20H21F3N4O2S/c1-11-7-12(14-10-25-16(30-14)19(4,29)18(2,3)28)9-13(8-11)26-17-24-6-5-15(27-17)20(21,22)23/h5-10,28-29H,1-4H3,(H,24,26,27)
InChIKeyGFKBBEVOSREFHR-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.65
Rot. Bonds5

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

2-methyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]butane-2,3-diol (PubChem CID 67432172) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-methyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]butane-2,3-diol.

Molecular Properties

Compound Name2-methyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]butane-2,3-diol
PubChem CID67432172
Molecular FormulaC20H21F3N4O2S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Name2-methyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]butane-2,3-diol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(C)(O)C(C)(C)O)s2)c1
InChIInChI=1S/C20H21F3N4O2S/c1-11-7-12(14-10-25-16(30-14)19(4,29)18(2,3)28)9-13(8-11)26-17-24-6-5-15(27-17)20(21,22)23/h5-10,28-29H,1-4H3,(H,24,26,27)
InChIKeyGFKBBEVOSREFHR-UHFFFAOYSA-N
XLogP4.65
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(1R)-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid
CID 73332162
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid
CID 58456297
4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzamide
CID 77290814
4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]-1-methylcyclohexan-1-ol
CID 70984138
4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]-2-methoxybenzoic acid
CID 67430291
methyl 6-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxylate
CID 67430861
2-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]acetic acid
CID 67258938
N-[3-[2-(aminomethyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 67433789
5-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]anilino]-5-oxopentanoic acid
CID 67430281
N-[3-[2-[(Z)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 67430554
2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butan-1-ol
CID 67432225
2-[2-hydroxyethyl-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol
CID 67432944

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]butane-2,3-diol?
The IUPAC name of 2-methyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]butane-2,3-diol (CID 67432172) is 2-methyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]butane-2,3-diol.
What is the SMILES notation for 2-methyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]butane-2,3-diol?
The canonical SMILES for 2-methyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]butane-2,3-diol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(C)(O)C(C)(C)O)s2)c1.
What is the InChIKey of 2-methyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]butane-2,3-diol?
The InChIKey is GFKBBEVOSREFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2S/c1-11-7-12(14-10-25-16(30-14)19(4,29)18(2,3)28)9-13(8-11)26-17-24-6-5-15(27-17)20(21,22)23/h5-10,28-29H,1-4H3,(H,24,26,27).
What are the key properties of 2-methyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]butane-2,3-diol?
2-methyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]butane-2,3-diol has a molecular weight of 438.48 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]butane-2,3-diol is sourced from PubChem (CID 67432172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).