ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate

C20H17FN2O2S — CID 53483363

IUPACethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nc(SC)nc1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN2O2S/c1-3-25-19(24)16-17(13-7-5-4-6-8-13)22-20(26-2)23-18(16)14-9-11-15(21)12-10-14/h4-12H,3H2,1-2H3
InChIKeyVWRIPKPTTNGYAC-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.85
Rot. Bonds5

About ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate

ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate (PubChem CID 53483363) has the molecular formula C20H17FN2O2S and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate
PubChem CID53483363
Molecular FormulaC20H17FN2O2S
Molecular Weight368.43 g/mol
Exact Mass368.10
IUPAC Nameethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nc(SC)nc1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN2O2S/c1-3-25-19(24)16-17(13-7-5-4-6-8-13)22-20(26-2)23-18(16)14-9-11-15(21)12-10-14/h4-12H,3H2,1-2H3
InChIKeyVWRIPKPTTNGYAC-UHFFFAOYSA-N
XLogP4.85
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-[({[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetyl)amino]benzoate
CID 1140816
Ethyl 2,4-diphenyl-5-pyrimidinecarboxylate
CID 1487223
(Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-fluorophenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 127035226
Methyl 4-(4-fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl)amino)-5-pyrimidinecarboxylate
CID 9929821
(Z)-4-[4-[(5-ethoxycarbonyl-4,6-diphenylpyrimidin-2-yl)sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 127034723
(Z)-4-[4-[[5-ethoxycarbonyl-4-(4-fluorophenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 127034724
(Z)-4-[4-[(5-ethoxycarbonyl-4-ethyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 127035225
ethyl 4-ethyl-6-(4-fluorophenyl)-2-[[4-[(Z)-3-hydroxy-4-isopropoxy-4-oxo-but-2-enoyl]phenyl]methylsulfanyl]pyrimidine-5-carboxylate
CID 127035551
Methyl 4-(4-Fluorophenyl)-6-isopropyl-2-(methylthio)pyrimidine-5-carboxylate
CID 11652673
Methyl 4-(4-fluorophenyl)-6-isopropyl-2-(methylamino)pyrimidine-5-carboxylate
CID 17989605
Ethyl 4-(4-fluorophenyl)-2-(methylsulfanyl)-6-(propan-2-yl)pyrimidine-5-carboxylate
CID 21713222
Ethyl 2-(methylthio)-4-phenylpyrimidine-5-carboxylate
CID 12690146

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate (CID 53483363) is ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(-c2ccccc2)nc(SC)nc1-c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate?
The InChIKey is VWRIPKPTTNGYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2S/c1-3-25-19(24)16-17(13-7-5-4-6-8-13)22-20(26-2)23-18(16)14-9-11-15(21)12-10-14/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate?
ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 53483363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).