methyl 4-(4-fluorophenyl)-5-thiophen-2-ylpyrimidine-2-carboxylate

C16H11FN2O2S — CID 178088371

IUPACmethyl 4-(4-fluorophenyl)-5-thiophen-2-ylpyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(-c2cccs2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H11FN2O2S/c1-21-16(20)15-18-9-12(13-3-2-8-22-13)14(19-15)10-4-6-11(17)7-5-10/h2-9H,1H3
InChIKeyLUVXAHMMRYSVAL-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.80
Rot. Bonds3

About methyl 4-(4-fluorophenyl)-5-thiophen-2-ylpyrimidine-2-carboxylate

methyl 4-(4-fluorophenyl)-5-thiophen-2-ylpyrimidine-2-carboxylate (PubChem CID 178088371) has the molecular formula C16H11FN2O2S and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-5-thiophen-2-ylpyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-5-thiophen-2-ylpyrimidine-2-carboxylate
PubChem CID178088371
Molecular FormulaC16H11FN2O2S
Molecular Weight314.34 g/mol
Exact Mass314.05
IUPAC Namemethyl 4-(4-fluorophenyl)-5-thiophen-2-ylpyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(-c2cccs2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H11FN2O2S/c1-21-16(20)15-18-9-12(13-3-2-8-22-13)14(19-15)10-4-6-11(17)7-5-10/h2-9H,1H3
InChIKeyLUVXAHMMRYSVAL-UHFFFAOYSA-N
XLogP3.80
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-fluorophenyl)thiophene-2-carboxylate
CID 90686203
methyl 4-(4-fluorophenyl)thieno[3,2-c]pyridine-6-carboxylate
CID 102538286
methyl 2-methoxy-4-thiophen-2-ylpyridine-3-carboxylate
CID 139645960
N-[5-(4-fluorophenyl)-3-thiophen-2-ylpyrazin-2-yl]-2-methylbutanamide
CID 123965461
methyl 2-hydroxy-6-thiophen-2-ylbenzoate
CID 15679686
1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate
CID 146424255
dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate
CID 5323903
dimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate
CID 102258239
methyl 2-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 57362704
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
CID 7766065
N-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-thiophen-2-ylpyrazole-4-carboxamide
CID 26352902

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-5-thiophen-2-ylpyrimidine-2-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-5-thiophen-2-ylpyrimidine-2-carboxylate (CID 178088371) is methyl 4-(4-fluorophenyl)-5-thiophen-2-ylpyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-5-thiophen-2-ylpyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-5-thiophen-2-ylpyrimidine-2-carboxylate is COC(=O)c1ncc(-c2cccs2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of methyl 4-(4-fluorophenyl)-5-thiophen-2-ylpyrimidine-2-carboxylate?
The InChIKey is LUVXAHMMRYSVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O2S/c1-21-16(20)15-18-9-12(13-3-2-8-22-13)14(19-15)10-4-6-11(17)7-5-10/h2-9H,1H3.
What are the key properties of methyl 4-(4-fluorophenyl)-5-thiophen-2-ylpyrimidine-2-carboxylate?
methyl 4-(4-fluorophenyl)-5-thiophen-2-ylpyrimidine-2-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-5-thiophen-2-ylpyrimidine-2-carboxylate is sourced from PubChem (CID 178088371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).