ethyl 4-(4-chlorophenyl)-6-(furan-2-ylmethylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H19ClN2O4S — CID 112780908

IUPACethyl 4-(4-chlorophenyl)-6-(furan-2-ylmethylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSCc2ccco2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O4S/c1-2-25-18(23)16-15(11-27-10-14-4-3-9-26-14)21-19(24)22-17(16)12-5-7-13(20)8-6-12/h3-9,17H,2,10-11H2,1H3,(H2,21,22,24)
InChIKeyLCRKRKFBEVSBRV-UHFFFAOYSA-N
MW406.89 g/mol
LogP4.04
Rot. Bonds7

About ethyl 4-(4-chlorophenyl)-6-(furan-2-ylmethylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-chlorophenyl)-6-(furan-2-ylmethylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 112780908) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-6-(furan-2-ylmethylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-6-(furan-2-ylmethylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID112780908
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Nameethyl 4-(4-chlorophenyl)-6-(furan-2-ylmethylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSCc2ccco2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O4S/c1-2-25-18(23)16-15(11-27-10-14-4-3-9-26-14)21-19(24)22-17(16)12-5-7-13(20)8-6-12/h3-9,17H,2,10-11H2,1H3,(H2,21,22,24)
InChIKeyLCRKRKFBEVSBRV-UHFFFAOYSA-N
XLogP4.04
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(4-chlorophenyl)-6-(furan-2-ylmethylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-chlorophenyl)-6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24577457
ethyl 4-(4-chlorophenyl)-6-[[furan-2-ylmethyl(2-methoxyethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46253635
ethyl 6-(aminomethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71682288
ethyl 6-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42919985
ethyl 6-butyl-4-[4-(4-chlorophenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845262
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 867966
ethyl 4-(4-chlorophenyl)-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24577783
ethyl 4-(4-chlorophenyl)-6-[(4-hydroxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166435990
ethyl 4-(4-chlorophenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2973255
ethyl 6-[(4-carbamoylbenzoyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675565
ethyl 6-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46573644
ethyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 37147904

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-6-(furan-2-ylmethylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-6-(furan-2-ylmethylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 112780908) is ethyl 4-(4-chlorophenyl)-6-(furan-2-ylmethylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-6-(furan-2-ylmethylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-6-(furan-2-ylmethylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSCc2ccco2)NC(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-6-(furan-2-ylmethylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LCRKRKFBEVSBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-2-25-18(23)16-15(11-27-10-14-4-3-9-26-14)21-19(24)22-17(16)12-5-7-13(20)8-6-12/h3-9,17H,2,10-11H2,1H3,(H2,21,22,24).
What are the key properties of ethyl 4-(4-chlorophenyl)-6-(furan-2-ylmethylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-chlorophenyl)-6-(furan-2-ylmethylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 406.89 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-6-(furan-2-ylmethylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 112780908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).