ethyl 4-(4-chlorophenyl)-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H21ClN4O4S — CID 24577783

IUPACethyl 4-(4-chlorophenyl)-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnc(-c3ccc(C)cc3)o2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN4O4S/c1-3-31-21(29)18-17(25-22(30)26-19(18)14-8-10-16(24)11-9-14)12-33-23-28-27-20(32-23)15-6-4-13(2)5-7-15/h4-11,19H,3,12H2,1-2H3,(H2,25,26,30)
InChIKeyBMZLRUWMBKFXDX-UHFFFAOYSA-N
MW484.97 g/mol
LogP4.66
Rot. Bonds7

About ethyl 4-(4-chlorophenyl)-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-chlorophenyl)-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 24577783) has the molecular formula C23H21ClN4O4S and a molecular weight of 484.97 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID24577783
Molecular FormulaC23H21ClN4O4S
Molecular Weight484.97 g/mol
Exact Mass484.10
IUPAC Nameethyl 4-(4-chlorophenyl)-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnc(-c3ccc(C)cc3)o2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN4O4S/c1-3-31-21(29)18-17(25-22(30)26-19(18)14-8-10-16(24)11-9-14)12-33-23-28-27-20(32-23)15-6-4-13(2)5-7-15/h4-11,19H,3,12H2,1-2H3,(H2,25,26,30)
InChIKeyBMZLRUWMBKFXDX-UHFFFAOYSA-N
XLogP4.66
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.97
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(4-chlorophenyl)-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18292664
ethyl (4R)-6-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8006300
ethyl (4S)-4-ethyl-6-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7826579
ethyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6491810
ethyl (4S)-4-(4-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457691
ethyl 4-(4-chlorophenyl)-6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24577457
ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1258460
ethyl 6-(aminomethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71682288
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 867966
ethyl (4R)-6-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25464515
ethyl 4-(4-chlorophenyl)-6-(furan-2-ylmethylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 112780908
ethyl (4R)-6-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8852866

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 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) is ethyl 4-(4-chlorophenyl)-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nnc(-c3ccc(C)cc3)o2)NC(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BMZLRUWMBKFXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4S/c1-3-31-21(29)18-17(25-22(30)26-19(18)14-8-10-16(24)11-9-14)12-33-23-28-27-20(32-23)15-6-4-13(2)5-7-15/h4-11,19H,3,12H2,1-2H3,(H2,25,26,30).
What are the key properties of ethyl 4-(4-chlorophenyl)-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-chlorophenyl)-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 484.97 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 24577783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).