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

C17H19N3O7 — CID 24687935

IUPACethyl 4-methyl-6-[(4-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc(C)c([N+](=O)[O-])c2)NC(=O)NC1C
InChIInChI=1S/C17H19N3O7/c1-4-26-16(22)14-10(3)18-17(23)19-12(14)8-27-15(21)11-6-5-9(2)13(7-11)20(24)25/h5-7,10H,4,8H2,1-3H3,(H2,18,19,23)
InChIKeyACBQUXNDERUTBD-UHFFFAOYSA-N
MW377.35 g/mol
LogP1.58
Rot. Bonds6

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

ethyl 4-methyl-6-[(4-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 24687935) has the molecular formula C17H19N3O7 and a molecular weight of 377.35 g/mol. Its IUPAC name is ethyl 4-methyl-6-[(4-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-[(4-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID24687935
Molecular FormulaC17H19N3O7
Molecular Weight377.35 g/mol
Exact Mass377.12
IUPAC Nameethyl 4-methyl-6-[(4-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc(C)c([N+](=O)[O-])c2)NC(=O)NC1C
InChIInChI=1S/C17H19N3O7/c1-4-26-16(22)14-10(3)18-17(23)19-12(14)8-27-15(21)11-6-5-9(2)13(7-11)20(24)25/h5-7,10H,4,8H2,1-3H3,(H2,18,19,23)
InChIKeyACBQUXNDERUTBD-UHFFFAOYSA-N
XLogP1.58
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-4-methyl-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859457
ethyl 4-methyl-6-[(3-nitro-4-phenylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4832617
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 (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 6-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55312390
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
ethyl 6-[[3-ethoxy-4-(2-methylpropoxy)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18274208
ethyl 4-(4-chlorophenyl)-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675319
ethyl 6-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55320198

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-[(4-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-6-[(4-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 24687935) is ethyl 4-methyl-6-[(4-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-[(4-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-[(4-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccc(C)c([N+](=O)[O-])c2)NC(=O)NC1C.
What is the InChIKey of ethyl 4-methyl-6-[(4-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ACBQUXNDERUTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O7/c1-4-26-16(22)14-10(3)18-17(23)19-12(14)8-27-15(21)11-6-5-9(2)13(7-11)20(24)25/h5-7,10H,4,8H2,1-3H3,(H2,18,19,23).
What are the key properties of ethyl 4-methyl-6-[(4-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-methyl-6-[(4-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 377.35 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-[(4-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 24687935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).