ethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate

C27H25FN4O4S — CID 11692123

IUPACethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(Cc3cnc(OCC)nc3)c(=O)nc2SCc2ccc(F)cc2)cc1
InChIInChI=1S/C27H25FN4O4S/c1-3-35-25(34)20-7-11-23(12-8-20)32-16-21(13-19-14-29-26(30-15-19)36-4-2)24(33)31-27(32)37-17-18-5-9-22(28)10-6-18/h5-12,14-16H,3-4,13,17H2,1-2H3
InChIKeyPTPNCCWOTBBVJR-UHFFFAOYSA-N
MW520.59 g/mol
LogP4.62
Rot. Bonds10

About ethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate

ethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate (PubChem CID 11692123) has the molecular formula C27H25FN4O4S and a molecular weight of 520.59 g/mol. Its IUPAC name is ethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate
PubChem CID11692123
Molecular FormulaC27H25FN4O4S
Molecular Weight520.59 g/mol
Exact Mass520.16
IUPAC Nameethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(Cc3cnc(OCC)nc3)c(=O)nc2SCc2ccc(F)cc2)cc1
InChIInChI=1S/C27H25FN4O4S/c1-3-35-25(34)20-7-11-23(12-8-20)32-16-21(13-19-14-29-26(30-15-19)36-4-2)24(33)31-27(32)37-17-18-5-9-22(28)10-6-18/h5-12,14-16H,3-4,13,17H2,1-2H3
InChIKeyPTPNCCWOTBBVJR-UHFFFAOYSA-N
XLogP4.62
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate with MolForge

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Related Compounds

Ethyl 4-[[2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate
CID 155563388
Ethyl 4-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 649913
Ethyl 4-{[(2-pyrimidinylthio)acetyl]amino}benzoate
CID 967329
Ethyl 4-[[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate
CID 155519761
Ethyl 4-[[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpyrimidin-4-yl]amino]benzoate
CID 155533711
Ethyl 4-[2,5-dioxo-3-(pyrimidin-2-ylsulfanyl)pyrrolidin-1-yl]benzoate
CID 2945411
Ethyl 4-[({5-chloro-2-[(4-fluorobenzyl)sulfanyl]pyrimidin-4-yl}carbonyl)amino]benzoate
CID 16014360
Ethyl 4-[({5-chloro-2-[(2-fluorobenzyl)sulfanyl]pyrimidin-4-yl}carbonyl)amino]benzoate
CID 16014424
Ethyl 4-[(2,4-diaminopyrimidin-5-yl)methylideneamino]benzoate
CID 269869
Ethyl 4-amino-2-[(2-{[2-(methoxycarbonyl)phenyl]amino}-2-oxoethyl)sulfanyl]pyrimidine-5-carboxylate
CID 3140425
Ethyl 4-[(8-methylsulfanyl-5,6-dihydropyrimido[4,5-f]quinazolin-2-yl)amino]benzoate
CID 145982144
Ethyl 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]benzoate
CID 155535088

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate (CID 11692123) is ethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate is CCOC(=O)c1ccc(-n2cc(Cc3cnc(OCC)nc3)c(=O)nc2SCc2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate?
The InChIKey is PTPNCCWOTBBVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4S/c1-3-35-25(34)20-7-11-23(12-8-20)32-16-21(13-19-14-29-26(30-15-19)36-4-2)24(33)31-27(32)37-17-18-5-9-22(28)10-6-18/h5-12,14-16H,3-4,13,17H2,1-2H3.
What are the key properties of ethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate?
ethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate has a molecular weight of 520.59 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate is sourced from PubChem (CID 11692123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).