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

C23H23ClN6O3S — CID 24577866

IUPACethyl 4-(4-chlorophenyl)-6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnnn2-c2cccc(C)c2C)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN6O3S/c1-4-33-21(31)19-17(25-22(32)26-20(19)15-8-10-16(24)11-9-15)12-34-23-27-28-29-30(23)18-7-5-6-13(2)14(18)3/h5-11,20H,4,12H2,1-3H3,(H2,25,26,32)
InChIKeyJCDRYHQXYFAITK-UHFFFAOYSA-N
MW499.00 g/mol
LogP3.90
Rot. Bonds7

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

ethyl 4-(4-chlorophenyl)-6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 24577866) has the molecular formula C23H23ClN6O3S and a molecular weight of 499.00 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID24577866
Molecular FormulaC23H23ClN6O3S
Molecular Weight499.00 g/mol
Exact Mass498.12
IUPAC Nameethyl 4-(4-chlorophenyl)-6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnnn2-c2cccc(C)c2C)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN6O3S/c1-4-33-21(31)19-17(25-22(32)26-20(19)15-8-10-16(24)11-9-15)12-34-23-27-28-29-30(23)18-7-5-6-13(2)14(18)3/h5-11,20H,4,12H2,1-3H3,(H2,25,26,32)
InChIKeyJCDRYHQXYFAITK-UHFFFAOYSA-N
XLogP3.90
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl (4S)-4-(4-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457691
ethyl (4S)-6-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7532819
ethyl 4-(4-chlorophenyl)-6-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24577734
ethyl 6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55432242
ethyl 4-(4-chlorophenyl)-6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24577457
ethyl (4S)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7873701
ethyl 4-(4-chlorophenyl)-6-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46676093
ethyl 6-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42901675
ethyl 6-(aminomethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71682288
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-(furan-2-ylmethylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 112780908
ethyl 4-[4-methoxy-3-(methoxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 19587966

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 24577866) is ethyl 4-(4-chlorophenyl)-6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nnnn2-c2cccc(C)c2C)NC(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JCDRYHQXYFAITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3S/c1-4-33-21(31)19-17(25-22(32)26-20(19)15-8-10-16(24)11-9-15)12-34-23-27-28-29-30(23)18-7-5-6-13(2)14(18)3/h5-11,20H,4,12H2,1-3H3,(H2,25,26,32).
What are the key properties of ethyl 4-(4-chlorophenyl)-6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-chlorophenyl)-6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 499.00 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 24577866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).