ethyl 4-methyl-6-[[4-[(4-methylphenyl)sulfamoyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H25N3O7S — CID 55313663

IUPACethyl 4-methyl-6-[[4-[(4-methylphenyl)sulfamoyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)NC(=O)NC1C
InChIInChI=1S/C23H25N3O7S/c1-4-32-22(28)20-15(3)24-23(29)25-19(20)13-33-21(27)16-7-11-18(12-8-16)34(30,31)26-17-9-5-14(2)6-10-17/h5-12,15,26H,4,13H2,1-3H3,(H2,24,25,29)
InChIKeyLQVRYXOQXVIOIJ-UHFFFAOYSA-N
MW487.53 g/mol
LogP2.47
Rot. Bonds8

About ethyl 4-methyl-6-[[4-[(4-methylphenyl)sulfamoyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-methyl-6-[[4-[(4-methylphenyl)sulfamoyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55313663) has the molecular formula C23H25N3O7S and a molecular weight of 487.53 g/mol. Its IUPAC name is ethyl 4-methyl-6-[[4-[(4-methylphenyl)sulfamoyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-[[4-[(4-methylphenyl)sulfamoyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55313663
Molecular FormulaC23H25N3O7S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Nameethyl 4-methyl-6-[[4-[(4-methylphenyl)sulfamoyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)NC(=O)NC1C
InChIInChI=1S/C23H25N3O7S/c1-4-32-22(28)20-15(3)24-23(29)25-19(20)13-33-21(27)16-7-11-18(12-8-16)34(30,31)26-17-9-5-14(2)6-10-17/h5-12,15,26H,4,13H2,1-3H3,(H2,24,25,29)
InChIKeyLQVRYXOQXVIOIJ-UHFFFAOYSA-N
XLogP2.47
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 4-methyl-6-[[4-[(4-methylphenyl)sulfamoyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
ethyl (4R)-4-methyl-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859457
ethyl (4R)-4-methyl-2-oxo-6-[[4-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859914
ethyl (4S)-6-[(4-butoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7844842
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
ethyl 6-[(3-iodobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55313893
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
CID 26967680
ethyl 6-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4842507
ethyl (4S)-6-[(4-acetamidobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7949918
ethyl 6-[(3-chlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24819890
ethyl (4S)-4-methyl-6-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9453872
(2-amino-2-oxoethyl) 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511957

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-[[4-[(4-methylphenyl)sulfamoyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-6-[[4-[(4-methylphenyl)sulfamoyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55313663) is ethyl 4-methyl-6-[[4-[(4-methylphenyl)sulfamoyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-[[4-[(4-methylphenyl)sulfamoyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-[[4-[(4-methylphenyl)sulfamoyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)NC(=O)NC1C.
What is the InChIKey of ethyl 4-methyl-6-[[4-[(4-methylphenyl)sulfamoyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LQVRYXOQXVIOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7S/c1-4-32-22(28)20-15(3)24-23(29)25-19(20)13-33-21(27)16-7-11-18(12-8-16)34(30,31)26-17-9-5-14(2)6-10-17/h5-12,15,26H,4,13H2,1-3H3,(H2,24,25,29).
What are the key properties of ethyl 4-methyl-6-[[4-[(4-methylphenyl)sulfamoyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-methyl-6-[[4-[(4-methylphenyl)sulfamoyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 487.53 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-[[4-[(4-methylphenyl)sulfamoyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55313663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).