2-methoxyethyl 4-(4-bromo-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C15H16BrN3O6 — CID 2893846

IUPAC2-methoxyethyl 4-(4-bromo-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16BrN3O6/c1-8-12(14(20)25-6-5-24-2)13(18-15(21)17-8)9-3-4-10(16)11(7-9)19(22)23/h3-4,7,13H,5-6H2,1-2H3,(H2,17,18,21)
InChIKeyIMIXVACKWLASLO-UHFFFAOYSA-N
MW414.21 g/mol
LogP2.17
Rot. Bonds6

About 2-methoxyethyl 4-(4-bromo-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-methoxyethyl 4-(4-bromo-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2893846) has the molecular formula C15H16BrN3O6 and a molecular weight of 414.21 g/mol. Its IUPAC name is 2-methoxyethyl 4-(4-bromo-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-(4-bromo-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2893846
Molecular FormulaC15H16BrN3O6
Molecular Weight414.21 g/mol
Exact Mass413.02
IUPAC Name2-methoxyethyl 4-(4-bromo-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16BrN3O6/c1-8-12(14(20)25-6-5-24-2)13(18-15(21)17-8)9-3-4-10(16)11(7-9)19(22)23/h3-4,7,13H,5-6H2,1-2H3,(H2,17,18,21)
InChIKeyIMIXVACKWLASLO-UHFFFAOYSA-N
XLogP2.17
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.21
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065195
2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4171485
(4R)-4-(4-bromo-3-nitrophenyl)-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1206322
2-phenylethyl (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1349831
4-[(4S)-6-methyl-5-(2-methylsulfanylethoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
CID 7102824
4-[6-methyl-5-(3-methylbutoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
CID 4753404
4-[(4S)-6-methyl-2-oxo-5-(2-phenoxyethoxycarbonyl)-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
CID 7219045
ethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7154422
4-[(4R)-5-(2-ethylsulfanylethoxycarbonyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
CID 7088214
2-methoxyethyl (4S)-6-methyl-4-naphthalen-2-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8811004
2-methoxyethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652208
propyl (4S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7071285

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-(4-bromo-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 4-(4-bromo-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2893846) is 2-methoxyethyl 4-(4-bromo-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-(4-bromo-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-(4-bromo-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 2-methoxyethyl 4-(4-bromo-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IMIXVACKWLASLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O6/c1-8-12(14(20)25-6-5-24-2)13(18-15(21)17-8)9-3-4-10(16)11(7-9)19(22)23/h3-4,7,13H,5-6H2,1-2H3,(H2,17,18,21).
What are the key properties of 2-methoxyethyl 4-(4-bromo-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methoxyethyl 4-(4-bromo-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 414.21 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-(4-bromo-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2893846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).