methyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate

C16H17FN2O2S — CID 11652673

IUPACmethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)nc(SC)nc1C(C)C
InChIInChI=1S/C16H17FN2O2S/c1-9(2)13-12(15(20)21-3)14(19-16(18-13)22-4)10-5-7-11(17)8-6-10/h5-9H,1-4H3
InChIKeyZOHVECQKEABYPF-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.91
Rot. Bonds4

About methyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate

methyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate (PubChem CID 11652673) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate
PubChem CID11652673
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Namemethyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)nc(SC)nc1C(C)C
InChIInChI=1S/C16H17FN2O2S/c1-9(2)13-12(15(20)21-3)14(19-16(18-13)22-4)10-5-7-11(17)8-6-10/h5-9H,1-4H3
InChIKeyZOHVECQKEABYPF-UHFFFAOYSA-N
XLogP3.91
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 684283
Methyl 2-[({[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetyl)amino]benzoate
CID 1140816
(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 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201874
Methyl 4-(4-fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl)amino)-5-pyrimidinecarboxylate
CID 9929821
(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-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201870
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
Methyl 2-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201875

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate (CID 11652673) is methyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)nc(SC)nc1C(C)C.
What is the InChIKey of methyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate?
The InChIKey is ZOHVECQKEABYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c1-9(2)13-12(15(20)21-3)14(19-16(18-13)22-4)10-5-7-11(17)8-6-10/h5-9H,1-4H3.
What are the key properties of methyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate?
methyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 11652673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).