ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C16H19N3O6 — CID 672896

IUPACethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCO)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O6/c1-3-25-15(21)13-10(2)18(8-9-20)16(22)17-14(13)11-4-6-12(7-5-11)19(23)24/h4-7,14,20H,3,8-9H2,1-2H3,(H,17,22)/t14-/m1/s1
InChIKeyHFLLQNHSXYQMOP-CQSZACIVSA-N
MW349.34 g/mol
LogP1.49
Rot. Bonds6

About ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 672896) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID672896
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Nameethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCO)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O6/c1-3-25-15(21)13-10(2)18(8-9-20)16(22)17-14(13)11-4-6-12(7-5-11)19(23)24/h4-7,14,20H,3,8-9H2,1-2H3,(H,17,22)/t14-/m1/s1
InChIKeyHFLLQNHSXYQMOP-CQSZACIVSA-N
XLogP1.49
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (6S)-3-butyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 32955023
ethyl (6R)-3-(2-hydroxyethyl)-6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 672898
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
ethyl (6R)-6-(4-bromophenyl)-3-(2-hydroxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1279453
ethyl (6S)-3-(2-hydroxyethyl)-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 672901
ethyl (6S)-4-methyl-6-(4-nitrophenyl)-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 11944220
2-methoxyethyl (6S)-4-methyl-3-(3-methylbutyl)-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449369
propyl 3,4-dimethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2863930
2-[(6R)-5-ethoxycarbonyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]ethyl-diethylazanium
CID 8864746
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376
2-phenoxyethyl (6R)-3-ethyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2167232
ethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 66572175

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 672896) is ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(CCO)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is HFLLQNHSXYQMOP-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19N3O6/c1-3-25-15(21)13-10(2)18(8-9-20)16(22)17-14(13)11-4-6-12(7-5-11)19(23)24/h4-7,14,20H,3,8-9H2,1-2H3,(H,17,22)/t14-/m1/s1.
What are the key properties of ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 349.34 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 672896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).