ethyl 6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H20N2O5S — CID 2998068

IUPACethyl 6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C20H20N2O5S/c1-2-27-19(23)17-16(13-28(25,26)15-11-7-4-8-12-15)21-20(24)22-18(17)14-9-5-3-6-10-14/h3-12,18H,2,13H2,1H3,(H2,21,22,24)
InChIKeyUUWZOQXUWZGPCZ-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.33
Rot. Bonds6

About ethyl 6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2998068) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl 6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2998068
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Nameethyl 6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C20H20N2O5S/c1-2-27-19(23)17-16(13-28(25,26)15-11-7-4-8-12-15)21-20(24)22-18(17)14-9-5-3-6-10-14/h3-12,18H,2,13H2,1H3,(H2,21,22,24)
InChIKeyUUWZOQXUWZGPCZ-UHFFFAOYSA-N
XLogP2.33
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2998068) is ethyl 6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccccc1.
What is the InChIKey of ethyl 6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UUWZOQXUWZGPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-2-27-19(23)17-16(13-28(25,26)15-11-7-4-8-12-15)21-20(24)22-18(17)14-9-5-3-6-10-14/h3-12,18H,2,13H2,1H3,(H2,21,22,24).
What are the key properties of ethyl 6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2998068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).