ethyl 4-ethyl-6-(4-fluorophenyl)-2-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methylsulfanyl]pyrimidine-5-carboxylate

C29H29FN2O6S — CID 127035551

IUPACethyl 4-ethyl-6-(4-fluorophenyl)-2-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CC)nc(SCc2ccc(/C(O)=C/C(=O)C(=O)OC(C)C)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C29H29FN2O6S/c1-5-22-25(28(36)37-6-2)26(20-11-13-21(30)14-12-20)32-29(31-22)39-16-18-7-9-19(10-8-18)23(33)15-24(34)27(35)38-17(3)4/h7-15,17,33H,5-6,16H2,1-4H3/b23-15-
InChIKeyUDLFCZATQHYDLG-HAHDFKILSA-N
MW552.62 g/mol
LogP5.73
Rot. Bonds11

About ethyl 4-ethyl-6-(4-fluorophenyl)-2-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methylsulfanyl]pyrimidine-5-carboxylate

ethyl 4-ethyl-6-(4-fluorophenyl)-2-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methylsulfanyl]pyrimidine-5-carboxylate (PubChem CID 127035551) has the molecular formula C29H29FN2O6S and a molecular weight of 552.62 g/mol. Its IUPAC name is ethyl 4-ethyl-6-(4-fluorophenyl)-2-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methylsulfanyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-6-(4-fluorophenyl)-2-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methylsulfanyl]pyrimidine-5-carboxylate
PubChem CID127035551
Molecular FormulaC29H29FN2O6S
Molecular Weight552.62 g/mol
Exact Mass552.17
IUPAC Nameethyl 4-ethyl-6-(4-fluorophenyl)-2-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CC)nc(SCc2ccc(/C(O)=C/C(=O)C(=O)OC(C)C)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C29H29FN2O6S/c1-5-22-25(28(36)37-6-2)26(20-11-13-21(30)14-12-20)32-29(31-22)39-16-18-7-9-19(10-8-18)23(33)15-24(34)27(35)38-17(3)4/h7-15,17,33H,5-6,16H2,1-4H3/b23-15-
InChIKeyUDLFCZATQHYDLG-HAHDFKILSA-N
XLogP5.73
TPSA115.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-ethyl-6-(4-fluorophenyl)-2-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methylsulfanyl]pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-fluorophenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 127035226
4-{[(4-Methyl-6-phenyl-2-pyrimidinyl)thio]methyl}benzoic acid
CID 935549
4-(4-Phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 2008984
(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
(Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 127035227
(Z)-4-[4-[[5-ethoxycarbonyl-4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 127035233
Methyl 4-(4-Fluorophenyl)-6-isopropyl-2-(methylthio)pyrimidine-5-carboxylate
CID 11652673
Ethyl 4-(4-fluorophenyl)-2-(methylsulfanyl)-6-(propan-2-yl)pyrimidine-5-carboxylate
CID 21713222
[6-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-fluorobenzoate
CID 7217908
4-[2-(4-Methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid
CID 118724370

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-6-(4-fluorophenyl)-2-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methylsulfanyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-ethyl-6-(4-fluorophenyl)-2-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methylsulfanyl]pyrimidine-5-carboxylate (CID 127035551) is ethyl 4-ethyl-6-(4-fluorophenyl)-2-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methylsulfanyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-6-(4-fluorophenyl)-2-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methylsulfanyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-ethyl-6-(4-fluorophenyl)-2-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methylsulfanyl]pyrimidine-5-carboxylate is CCOC(=O)c1c(CC)nc(SCc2ccc(/C(O)=C/C(=O)C(=O)OC(C)C)cc2)nc1-c1ccc(F)cc1.
What is the InChIKey of ethyl 4-ethyl-6-(4-fluorophenyl)-2-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methylsulfanyl]pyrimidine-5-carboxylate?
The InChIKey is UDLFCZATQHYDLG-HAHDFKILSA-N. The full InChI is InChI=1S/C29H29FN2O6S/c1-5-22-25(28(36)37-6-2)26(20-11-13-21(30)14-12-20)32-29(31-22)39-16-18-7-9-19(10-8-18)23(33)15-24(34)27(35)38-17(3)4/h7-15,17,33H,5-6,16H2,1-4H3/b23-15-.
What are the key properties of ethyl 4-ethyl-6-(4-fluorophenyl)-2-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methylsulfanyl]pyrimidine-5-carboxylate?
ethyl 4-ethyl-6-(4-fluorophenyl)-2-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methylsulfanyl]pyrimidine-5-carboxylate has a molecular weight of 552.62 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-6-(4-fluorophenyl)-2-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methylsulfanyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 127035551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).