1-[2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidin-4-yl]ethane-1,2-diol

C16H13FN2O2S — CID 155568926

IUPAC1-[2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidin-4-yl]ethane-1,2-diol
SMILESOCC(O)c1cc(-c2cccs2)nc(-c2cccc(F)c2)n1
InChIInChI=1S/C16H13FN2O2S/c17-11-4-1-3-10(7-11)16-18-12(14(21)9-20)8-13(19-16)15-5-2-6-22-15/h1-8,14,20-21H,9H2
InChIKeyYLMIEZOQZJJZAQ-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.04
Rot. Bonds4

About 1-[2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidin-4-yl]ethane-1,2-diol

1-[2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidin-4-yl]ethane-1,2-diol (PubChem CID 155568926) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidin-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidin-4-yl]ethane-1,2-diol
PubChem CID155568926
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Name1-[2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidin-4-yl]ethane-1,2-diol
SMILESOCC(O)c1cc(-c2cccs2)nc(-c2cccc(F)c2)n1
InChIInChI=1S/C16H13FN2O2S/c17-11-4-1-3-10(7-11)16-18-12(14(21)9-20)8-13(19-16)15-5-2-6-22-15/h1-8,14,20-21H,9H2
InChIKeyYLMIEZOQZJJZAQ-UHFFFAOYSA-N
XLogP3.04
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidin-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidin-4-yl]ethane-1,2-diol (CID 155568926) is 1-[2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidin-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidin-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidin-4-yl]ethane-1,2-diol is OCC(O)c1cc(-c2cccs2)nc(-c2cccc(F)c2)n1.
What is the InChIKey of 1-[2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidin-4-yl]ethane-1,2-diol?
The InChIKey is YLMIEZOQZJJZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c17-11-4-1-3-10(7-11)16-18-12(14(21)9-20)8-13(19-16)15-5-2-6-22-15/h1-8,14,20-21H,9H2.
What are the key properties of 1-[2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidin-4-yl]ethane-1,2-diol?
1-[2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidin-4-yl]ethane-1,2-diol has a molecular weight of 316.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidin-4-yl]ethane-1,2-diol is sourced from PubChem (CID 155568926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).