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

C18H17F3N4OS — CID 44593469

IUPAC2-[4-methyl-2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol
SMILESCc1cc(Nc2nccc(-c3nc(C)c(CCO)s3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4OS/c1-10-7-12(18(19,20)21)9-13(8-10)24-17-22-5-3-14(25-17)16-23-11(2)15(27-16)4-6-26/h3,5,7-9,26H,4,6H2,1-2H3,(H,22,24,25)
InChIKeyITMOBXZLVLXOOL-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.51
Rot. Bonds5

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

2-[4-methyl-2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol (PubChem CID 44593469) has the molecular formula C18H17F3N4OS and a molecular weight of 394.42 g/mol. Its IUPAC name is 2-[4-methyl-2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol.

Molecular Properties

Compound Name2-[4-methyl-2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol
PubChem CID44593469
Molecular FormulaC18H17F3N4OS
Molecular Weight394.42 g/mol
Exact Mass394.11
IUPAC Name2-[4-methyl-2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol
SMILESCc1cc(Nc2nccc(-c3nc(C)c(CCO)s3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4OS/c1-10-7-12(18(19,20)21)9-13(8-10)24-17-22-5-3-14(25-17)16-23-11(2)15(27-16)4-6-26/h3,5,7-9,26H,4,6H2,1-2H3,(H,22,24,25)
InChIKeyITMOBXZLVLXOOL-UHFFFAOYSA-N
XLogP4.51
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol?
The IUPAC name of 2-[4-methyl-2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol (CID 44593469) is 2-[4-methyl-2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol.
What is the SMILES notation for 2-[4-methyl-2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol?
The canonical SMILES for 2-[4-methyl-2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol is Cc1cc(Nc2nccc(-c3nc(C)c(CCO)s3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-methyl-2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol?
The InChIKey is ITMOBXZLVLXOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4OS/c1-10-7-12(18(19,20)21)9-13(8-10)24-17-22-5-3-14(25-17)16-23-11(2)15(27-16)4-6-26/h3,5,7-9,26H,4,6H2,1-2H3,(H,22,24,25).
What are the key properties of 2-[4-methyl-2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol?
2-[4-methyl-2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol has a molecular weight of 394.42 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol is sourced from PubChem (CID 44593469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).