2-ethoxy-4-[[(5-fluoro-4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]phenol

C17H16FN3O2S — CID 166349144

IUPAC2-ethoxy-4-[[(5-fluoro-4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]phenol
SMILESCCOc1cc(CNc2ncc(F)c(-c3ccsc3)n2)ccc1O
InChIInChI=1S/C17H16FN3O2S/c1-2-23-15-7-11(3-4-14(15)22)8-19-17-20-9-13(18)16(21-17)12-5-6-24-10-12/h3-7,9-10,22H,2,8H2,1H3,(H,19,20,21)
InChIKeyBRXLMKZFDWVEHK-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.06
Rot. Bonds6

About 2-ethoxy-4-[[(5-fluoro-4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]phenol

2-ethoxy-4-[[(5-fluoro-4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]phenol (PubChem CID 166349144) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-ethoxy-4-[[(5-fluoro-4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-ethoxy-4-[[(5-fluoro-4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]phenol
PubChem CID166349144
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name2-ethoxy-4-[[(5-fluoro-4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]phenol
SMILESCCOc1cc(CNc2ncc(F)c(-c3ccsc3)n2)ccc1O
InChIInChI=1S/C17H16FN3O2S/c1-2-23-15-7-11(3-4-14(15)22)8-19-17-20-9-13(18)16(21-17)12-5-6-24-10-12/h3-7,9-10,22H,2,8H2,1H3,(H,19,20,21)
InChIKeyBRXLMKZFDWVEHK-UHFFFAOYSA-N
XLogP4.06
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[[(5-fluoro-4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]phenol?
The IUPAC name of 2-ethoxy-4-[[(5-fluoro-4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]phenol (CID 166349144) is 2-ethoxy-4-[[(5-fluoro-4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]phenol.
What is the SMILES notation for 2-ethoxy-4-[[(5-fluoro-4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]phenol?
The canonical SMILES for 2-ethoxy-4-[[(5-fluoro-4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]phenol is CCOc1cc(CNc2ncc(F)c(-c3ccsc3)n2)ccc1O.
What is the InChIKey of 2-ethoxy-4-[[(5-fluoro-4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]phenol?
The InChIKey is BRXLMKZFDWVEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-2-23-15-7-11(3-4-14(15)22)8-19-17-20-9-13(18)16(21-17)12-5-6-24-10-12/h3-7,9-10,22H,2,8H2,1H3,(H,19,20,21).
What are the key properties of 2-ethoxy-4-[[(5-fluoro-4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]phenol?
2-ethoxy-4-[[(5-fluoro-4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]phenol has a molecular weight of 345.40 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[[(5-fluoro-4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]phenol is sourced from PubChem (CID 166349144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).