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

C15H16ClN3O6 — CID 4171485

IUPAC2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16ClN3O6/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)
InChIKeyLVKXWUAKPLNGLS-UHFFFAOYSA-N
MW369.76 g/mol
LogP2.07
Rot. Bonds6

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

2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 4171485) has the molecular formula C15H16ClN3O6 and a molecular weight of 369.76 g/mol. Its IUPAC name is 2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID4171485
Molecular FormulaC15H16ClN3O6
Molecular Weight369.76 g/mol
Exact Mass369.07
IUPAC Name2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16ClN3O6/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)
InChIKeyLVKXWUAKPLNGLS-UHFFFAOYSA-N
XLogP2.07
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.76
LogP ≤ 52.07
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
methyl (4S)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 885703
2-methoxyethyl 4-(4-bromo-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2893846
2-methoxyethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7111647
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
(4R)-N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25304090
(4S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41201169
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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 4171485) is 2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LVKXWUAKPLNGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O6/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-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 369.76 g/mol, XLogP of 2.07, 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-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 4171485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).