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

C22H21N3O7S — CID 4832617

IUPACethyl 4-methyl-6-[(3-nitro-4-phenylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)NC(=O)NC1C
InChIInChI=1S/C22H21N3O7S/c1-3-31-21(27)19-13(2)23-22(28)24-16(19)12-32-20(26)14-9-10-18(17(11-14)25(29)30)33-15-7-5-4-6-8-15/h4-11,13H,3,12H2,1-2H3,(H2,23,24,28)
InChIKeyRZYIBBZOCAKHGY-UHFFFAOYSA-N
MW471.49 g/mol
LogP3.42
Rot. Bonds8

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

ethyl 4-methyl-6-[(3-nitro-4-phenylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 4832617) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is ethyl 4-methyl-6-[(3-nitro-4-phenylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-[(3-nitro-4-phenylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID4832617
Molecular FormulaC22H21N3O7S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Nameethyl 4-methyl-6-[(3-nitro-4-phenylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)NC(=O)NC1C
InChIInChI=1S/C22H21N3O7S/c1-3-31-21(27)19-13(2)23-22(28)24-16(19)12-32-20(26)14-9-10-18(17(11-14)25(29)30)33-15-7-5-4-6-8-15/h4-11,13H,3,12H2,1-2H3,(H2,23,24,28)
InChIKeyRZYIBBZOCAKHGY-UHFFFAOYSA-N
XLogP3.42
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

ethyl 4-methyl-6-[(4-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24687935
ethyl (4R)-4-methyl-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859457
ethyl (4S)-4-methyl-6-[(2-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7795012
ethyl 6-[(3-iodobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55313893
ethyl 6-[(3-chlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24819890
ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878083
ethyl (4R)-6-[(2,2-diphenylacetyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7750035
ethyl (4S)-6-[(2,2-diphenylacetyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7750034
ethyl 6-[[3-ethoxy-4-(2-methylpropoxy)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18274208
ethyl (4R)-4-methyl-2-oxo-6-[(4-oxo-4-phenylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9467887
ethyl (4R)-4-methyl-2-oxo-6-[[4-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859914
ethyl (4S)-6-[(4-methylsulfanylbenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41188788

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-[(3-nitro-4-phenylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-6-[(3-nitro-4-phenylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 4832617) is ethyl 4-methyl-6-[(3-nitro-4-phenylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-[(3-nitro-4-phenylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-[(3-nitro-4-phenylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)NC(=O)NC1C.
What is the InChIKey of ethyl 4-methyl-6-[(3-nitro-4-phenylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RZYIBBZOCAKHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7S/c1-3-31-21(27)19-13(2)23-22(28)24-16(19)12-32-20(26)14-9-10-18(17(11-14)25(29)30)33-15-7-5-4-6-8-15/h4-11,13H,3,12H2,1-2H3,(H2,23,24,28).
What are the key properties of ethyl 4-methyl-6-[(3-nitro-4-phenylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-methyl-6-[(3-nitro-4-phenylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 471.49 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-[(3-nitro-4-phenylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 4832617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).