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

C16H13F3N4O2S — CID 44589514

IUPAC[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol
SMILESCOc1cc(Nc2nccc(-c3nc(CO)cs3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N4O2S/c1-25-12-5-9(16(17,18)19)4-10(6-12)22-15-20-3-2-13(23-15)14-21-11(7-24)8-26-14/h2-6,8,24H,7H2,1H3,(H,20,22,23)
InChIKeyXOXJNDPEHAKNBZ-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.86
Rot. Bonds5

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

[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol (PubChem CID 44589514) has the molecular formula C16H13F3N4O2S and a molecular weight of 382.37 g/mol. Its IUPAC name is [2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol.

Molecular Properties

Compound Name[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol
PubChem CID44589514
Molecular FormulaC16H13F3N4O2S
Molecular Weight382.37 g/mol
Exact Mass382.07
IUPAC Name[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol
SMILESCOc1cc(Nc2nccc(-c3nc(CO)cs3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N4O2S/c1-25-12-5-9(16(17,18)19)4-10(6-12)22-15-20-3-2-13(23-15)14-21-11(7-24)8-26-14/h2-6,8,24H,7H2,1H3,(H,20,22,23)
InChIKeyXOXJNDPEHAKNBZ-UHFFFAOYSA-N
XLogP3.86
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol?
The IUPAC name of [2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol (CID 44589514) is [2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol.
What is the SMILES notation for [2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol?
The canonical SMILES for [2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol is COc1cc(Nc2nccc(-c3nc(CO)cs3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of [2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol?
The InChIKey is XOXJNDPEHAKNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2S/c1-25-12-5-9(16(17,18)19)4-10(6-12)22-15-20-3-2-13(23-15)14-21-11(7-24)8-26-14/h2-6,8,24H,7H2,1H3,(H,20,22,23).
What are the key properties of [2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol?
[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol has a molecular weight of 382.37 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 44589514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).