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

C24H24N4O4S — CID 55373138

IUPACethyl 6-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nccn2-c2cccc(OC)c2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C24H24N4O4S/c1-3-32-22(29)20-19(26-23(30)27-21(20)16-8-5-4-6-9-16)15-33-24-25-12-13-28(24)17-10-7-11-18(14-17)31-2/h4-14,21H,3,15H2,1-2H3,(H2,26,27,30)
InChIKeyJYBOITNJSSGCHO-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.84
Rot. Bonds8

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

ethyl 6-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55373138) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is ethyl 6-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55373138
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Nameethyl 6-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nccn2-c2cccc(OC)c2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C24H24N4O4S/c1-3-32-22(29)20-19(26-23(30)27-21(20)16-8-5-4-6-9-16)15-33-24-25-12-13-28(24)17-10-7-11-18(14-17)31-2/h4-14,21H,3,15H2,1-2H3,(H2,26,27,30)
InChIKeyJYBOITNJSSGCHO-UHFFFAOYSA-N
XLogP3.84
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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 4-(furan-2-yl)-6-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675720
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 6-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46691378
ethyl 6-[(4-ethoxyphenyl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55463748
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 6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55432242
methyl 4-(3-methoxyphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6491837
ethyl 2-oxo-4-phenyl-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46676018
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 (4R)-6-[(2-fluoro-4-methoxybenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41190193
ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1258460

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55373138) is ethyl 6-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nccn2-c2cccc(OC)c2)NC(=O)NC1c1ccccc1.
What is the InChIKey of ethyl 6-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JYBOITNJSSGCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-3-32-22(29)20-19(26-23(30)27-21(20)16-8-5-4-6-9-16)15-33-24-25-12-13-28(24)17-10-7-11-18(14-17)31-2/h4-14,21H,3,15H2,1-2H3,(H2,26,27,30).
What are the key properties of ethyl 6-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 464.55 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55373138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).