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

C15H17N3O7 — CID 7065195

IUPAC2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O7/c1-8-12(14(20)25-6-5-24-2)13(17-15(21)16-8)9-3-4-11(19)10(7-9)18(22)23/h3-4,7,13,19H,5-6H2,1-2H3,(H2,16,17,21)/t13-/m1/s1
InChIKeyXGCNLPUTJYWKEF-CYBMUJFWSA-N
MW351.32 g/mol
LogP1.12
Rot. Bonds6

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

2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7065195) has the molecular formula C15H17N3O7 and a molecular weight of 351.32 g/mol. Its IUPAC name is 2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7065195
Molecular FormulaC15H17N3O7
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O7/c1-8-12(14(20)25-6-5-24-2)13(17-15(21)16-8)9-3-4-11(19)10(7-9)18(22)23/h3-4,7,13,19H,5-6H2,1-2H3,(H2,16,17,21)/t13-/m1/s1
InChIKeyXGCNLPUTJYWKEF-CYBMUJFWSA-N
XLogP1.12
TPSA140.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-phenylethyl (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1349831
2-methoxyethyl 4-(4-bromo-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2893846
2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4171485
2-methylpropyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 819350
2-ethylbutyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23829545
[(2S)-2-methylpentyl] (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7088979
cyclohexyl (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099410
cyclohexyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099409
cyclooctyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1105185
(4-methylcyclohexyl) (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099518
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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7065195) is 2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XGCNLPUTJYWKEF-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17N3O7/c1-8-12(14(20)25-6-5-24-2)13(17-15(21)16-8)9-3-4-11(19)10(7-9)18(22)23/h3-4,7,13,19H,5-6H2,1-2H3,(H2,16,17,21)/t13-/m1/s1.
What are the key properties of 2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 351.32 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7065195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).