ethyl 4-methyl-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate

C15H16N2O2S — CID 684234

IUPACethyl 4-methyl-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(SC)nc1-c1ccccc1
InChIInChI=1S/C15H16N2O2S/c1-4-19-14(18)12-10(2)16-15(20-3)17-13(12)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3
InChIKeyKCZXEBFQEBTFCG-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.35
Rot. Bonds4

About ethyl 4-methyl-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate

ethyl 4-methyl-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate (PubChem CID 684234) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is ethyl 4-methyl-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate
PubChem CID684234
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Nameethyl 4-methyl-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(SC)nc1-c1ccccc1
InChIInChI=1S/C15H16N2O2S/c1-4-19-14(18)12-10(2)16-15(20-3)17-13(12)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3
InChIKeyKCZXEBFQEBTFCG-UHFFFAOYSA-N
XLogP3.35
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-methyl-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

Ethyl 4-amino-6-methyl-2-phenyl-5-pyrimidinecarboxylate
CID 611239
Methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 684283
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-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
Ethyl 2-amino-4-phenylpyrimidine-5-carboxylate
CID 254928
Methyl 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201870
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate (CID 684234) is ethyl 4-methyl-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(SC)nc1-c1ccccc1.
What is the InChIKey of ethyl 4-methyl-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate?
The InChIKey is KCZXEBFQEBTFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-4-19-14(18)12-10(2)16-15(20-3)17-13(12)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate?
ethyl 4-methyl-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-methylsulfanyl-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 684234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).