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

C23H24N4O4S — CID 46691378

IUPACethyl 6-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nccn2-c2ccc(C)c(C)c2)NC(=O)NC1c1ccco1
InChIInChI=1S/C23H24N4O4S/c1-4-30-21(28)19-17(25-22(29)26-20(19)18-6-5-11-31-18)13-32-23-24-9-10-27(23)16-8-7-14(2)15(3)12-16/h5-12,20H,4,13H2,1-3H3,(H2,25,26,29)
InChIKeyKTKWMKBNDBPWOL-UHFFFAOYSA-N
MW452.54 g/mol
LogP4.05
Rot. Bonds7

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

ethyl 6-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46691378) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is ethyl 6-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46691378
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Nameethyl 6-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nccn2-c2ccc(C)c(C)c2)NC(=O)NC1c1ccco1
InChIInChI=1S/C23H24N4O4S/c1-4-30-21(28)19-17(25-22(29)26-20(19)18-6-5-11-31-18)13-32-23-24-9-10-27(23)16-8-7-14(2)15(3)12-16/h5-12,20H,4,13H2,1-3H3,(H2,25,26,29)
InChIKeyKTKWMKBNDBPWOL-UHFFFAOYSA-N
XLogP4.05
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 6-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46697270
ethyl 4-(furan-2-yl)-6-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675720
ethyl (4S)-6-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 30387443
ethyl 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42938785
ethyl 6-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46608305
ethyl (4R)-4-(5-methylfuran-2-yl)-2-oxo-6-[(1-phenylimidazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39977293
ethyl 6-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55373138
ethyl 6-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55398967
ethyl 6-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46607760
ethyl 6-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 135570305
ethyl (4R)-6-[(2-chloro-4-cyanophenyl)sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 97029069
ethyl (4S)-6-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31501382

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46691378) is ethyl 6-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nccn2-c2ccc(C)c(C)c2)NC(=O)NC1c1ccco1.
What is the InChIKey of ethyl 6-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KTKWMKBNDBPWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-4-30-21(28)19-17(25-22(29)26-20(19)18-6-5-11-31-18)13-32-23-24-9-10-27(23)16-8-7-14(2)15(3)12-16/h5-12,20H,4,13H2,1-3H3,(H2,25,26,29).
What are the key properties of ethyl 6-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 452.54 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46691378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).