2,3,6-trifluoro-4-[4-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenol

C20H13F3N4O2S — CID 162757513

IUPAC2,3,6-trifluoro-4-[4-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenol
SMILESCc1nc(COc2ncccn2)sc1-c1ccnc(-c2cc(F)c(O)c(F)c2F)c1
InChIInChI=1S/C20H13F3N4O2S/c1-10-19(30-15(27-10)9-29-20-25-4-2-5-26-20)11-3-6-24-14(7-11)12-8-13(21)18(28)17(23)16(12)22/h2-8,28H,9H2,1H3
InChIKeyYCHBVIWYQHEWSS-UHFFFAOYSA-N
MW430.41 g/mol
LogP4.67
Rot. Bonds5

About 2,3,6-trifluoro-4-[4-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenol

2,3,6-trifluoro-4-[4-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenol (PubChem CID 162757513) has the molecular formula C20H13F3N4O2S and a molecular weight of 430.41 g/mol. Its IUPAC name is 2,3,6-trifluoro-4-[4-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenol.

Molecular Properties

Compound Name2,3,6-trifluoro-4-[4-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenol
PubChem CID162757513
Molecular FormulaC20H13F3N4O2S
Molecular Weight430.41 g/mol
Exact Mass430.07
IUPAC Name2,3,6-trifluoro-4-[4-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenol
SMILESCc1nc(COc2ncccn2)sc1-c1ccnc(-c2cc(F)c(O)c(F)c2F)c1
InChIInChI=1S/C20H13F3N4O2S/c1-10-19(30-15(27-10)9-29-20-25-4-2-5-26-20)11-3-6-24-14(7-11)12-8-13(21)18(28)17(23)16(12)22/h2-8,28H,9H2,1H3
InChIKeyYCHBVIWYQHEWSS-UHFFFAOYSA-N
XLogP4.67
TPSA81.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-4-[4-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenol?
The IUPAC name of 2,3,6-trifluoro-4-[4-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenol (CID 162757513) is 2,3,6-trifluoro-4-[4-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenol.
What is the SMILES notation for 2,3,6-trifluoro-4-[4-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenol?
The canonical SMILES for 2,3,6-trifluoro-4-[4-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenol is Cc1nc(COc2ncccn2)sc1-c1ccnc(-c2cc(F)c(O)c(F)c2F)c1.
What is the InChIKey of 2,3,6-trifluoro-4-[4-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenol?
The InChIKey is YCHBVIWYQHEWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O2S/c1-10-19(30-15(27-10)9-29-20-25-4-2-5-26-20)11-3-6-24-14(7-11)12-8-13(21)18(28)17(23)16(12)22/h2-8,28H,9H2,1H3.
What are the key properties of 2,3,6-trifluoro-4-[4-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenol?
2,3,6-trifluoro-4-[4-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenol has a molecular weight of 430.41 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-4-[4-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenol is sourced from PubChem (CID 162757513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).