ethyl 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate

C15H14Cl2N2O3S — CID 78507919

IUPACethyl 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=O)N=C1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H14Cl2N2O3S/c1-3-22-14(20)12-8(2)18-15(21)19-13(12)23-7-9-4-5-10(16)11(17)6-9/h4-6,12H,3,7H2,1-2H3
InChIKeyMYWLWGDFFVEHTH-UHFFFAOYSA-N
MW373.26 g/mol
LogP4.40
Rot. Bonds4

About ethyl 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate

ethyl 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate (PubChem CID 78507919) has the molecular formula C15H14Cl2N2O3S and a molecular weight of 373.26 g/mol. Its IUPAC name is ethyl 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate
PubChem CID78507919
Molecular FormulaC15H14Cl2N2O3S
Molecular Weight373.26 g/mol
Exact Mass372.01
IUPAC Nameethyl 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=O)N=C1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H14Cl2N2O3S/c1-3-22-14(20)12-8(2)18-15(21)19-13(12)23-7-9-4-5-10(16)11(17)6-9/h4-6,12H,3,7H2,1-2H3
InChIKeyMYWLWGDFFVEHTH-UHFFFAOYSA-N
XLogP4.40
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-benzylsulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate
CID 78458234
ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate
CID 78458287
ethyl 4-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 57437564
2-[(5-ethoxycarbonyl-6-methyl-2-oxo-5H-pyrimidin-4-yl)sulfanyl]hexanoic acid
CID 73452323
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate
CID 63901312
ethyl (5E)-5-[(2,4-dichlorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate
CID 6922328
ethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 107878556
ethyl 5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 103037761
diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate
CID 103972592
diethyl (1R,2S,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 11442306
N-[4-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]acetamide
CID 18209765

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate (CID 78507919) is ethyl 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate is CCOC(=O)C1C(C)=NC(=O)N=C1SCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate?
The InChIKey is MYWLWGDFFVEHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O3S/c1-3-22-14(20)12-8(2)18-15(21)19-13(12)23-7-9-4-5-10(16)11(17)6-9/h4-6,12H,3,7H2,1-2H3.
What are the key properties of ethyl 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate?
ethyl 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate has a molecular weight of 373.26 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate is sourced from PubChem (CID 78507919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).