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

C18H18F3N5OS — CID 67429962

IUPAC2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNCCO)s2)c1
InChIInChI=1S/C18H18F3N5OS/c1-11-6-12(14-9-24-16(28-14)10-22-4-5-27)8-13(7-11)25-17-23-3-2-15(26-17)18(19,20)21/h2-3,6-9,22,27H,4-5,10H2,1H3,(H,23,25,26)
InChIKeyJKJAPFBRSLBWCP-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.75
Rot. Bonds7

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

2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanol (PubChem CID 67429962) has the molecular formula C18H18F3N5OS and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanol
PubChem CID67429962
Molecular FormulaC18H18F3N5OS
Molecular Weight409.44 g/mol
Exact Mass409.12
IUPAC Name2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNCCO)s2)c1
InChIInChI=1S/C18H18F3N5OS/c1-11-6-12(14-9-24-16(28-14)10-22-4-5-27)8-13(7-11)25-17-23-3-2-15(26-17)18(19,20)21/h2-3,6-9,22,27H,4-5,10H2,1H3,(H,23,25,26)
InChIKeyJKJAPFBRSLBWCP-UHFFFAOYSA-N
XLogP3.75
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]ethanol?
The IUPAC name of 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanol (CID 67429962) is 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanol?
The canonical SMILES for 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNCCO)s2)c1.
What is the InChIKey of 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanol?
The InChIKey is JKJAPFBRSLBWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5OS/c1-11-6-12(14-9-24-16(28-14)10-22-4-5-27)8-13(7-11)25-17-23-3-2-15(26-17)18(19,20)21/h2-3,6-9,22,27H,4-5,10H2,1H3,(H,23,25,26).
What are the key properties of 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanol?
2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanol has a molecular weight of 409.44 g/mol, XLogP of 3.75, 7 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]ethanol is sourced from PubChem (CID 67429962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).