1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methyl-3-[(2-nitrophenyl)methyl]pyrimidine-2,4-dione

C18H21N3O6 — CID 58520496

IUPAC1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methyl-3-[(2-nitrophenyl)methyl]pyrimidine-2,4-dione
SMILESCC[C@H]1O[C@@H](n2cc(C)c(=O)n(Cc3ccccc3[N+](=O)[O-])c2=O)CC1O
InChIInChI=1S/C18H21N3O6/c1-3-15-14(22)8-16(27-15)19-9-11(2)17(23)20(18(19)24)10-12-6-4-5-7-13(12)21(25)26/h4-7,9,14-16,22H,3,8,10H2,1-2H3/t14?,15-,16-/m1/s1
InChIKeyFXMHZPMAPFFKLL-ANGDWKNPSA-N
MW375.38 g/mol
LogP1.33
Rot. Bonds5

About 1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methyl-3-[(2-nitrophenyl)methyl]pyrimidine-2,4-dione

1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methyl-3-[(2-nitrophenyl)methyl]pyrimidine-2,4-dione (PubChem CID 58520496) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is 1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methyl-3-[(2-nitrophenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methyl-3-[(2-nitrophenyl)methyl]pyrimidine-2,4-dione
PubChem CID58520496
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methyl-3-[(2-nitrophenyl)methyl]pyrimidine-2,4-dione
SMILESCC[C@H]1O[C@@H](n2cc(C)c(=O)n(Cc3ccccc3[N+](=O)[O-])c2=O)CC1O
InChIInChI=1S/C18H21N3O6/c1-3-15-14(22)8-16(27-15)19-9-11(2)17(23)20(18(19)24)10-12-6-4-5-7-13(12)21(25)26/h4-7,9,14-16,22H,3,8,10H2,1-2H3/t14?,15-,16-/m1/s1
InChIKeyFXMHZPMAPFFKLL-ANGDWKNPSA-N
XLogP1.33
TPSA116.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-3-[(2-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 90775012
3-benzyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150017629
3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59760580
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione
CID 118334097
3-(2-hydroxybutyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71350310
3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 16661562
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-[2-(2-nitrophenyl)propoxymethyl]pyrimidine-2,4-dione
CID 159986488
3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100910495
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one
CID 102217394
3-benzyl-5-methyl-1-(4-phenylmethoxy-5-propyloxolan-2-yl)pyrimidine-2,4-dione;ethane
CID 143737192
3-(6-(18F)fluorohexyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 24985532
3-fluoro-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57213361

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methyl-3-[(2-nitrophenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methyl-3-[(2-nitrophenyl)methyl]pyrimidine-2,4-dione (CID 58520496) is 1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methyl-3-[(2-nitrophenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methyl-3-[(2-nitrophenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methyl-3-[(2-nitrophenyl)methyl]pyrimidine-2,4-dione is CC[C@H]1O[C@@H](n2cc(C)c(=O)n(Cc3ccccc3[N+](=O)[O-])c2=O)CC1O.
What is the InChIKey of 1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methyl-3-[(2-nitrophenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is FXMHZPMAPFFKLL-ANGDWKNPSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-3-15-14(22)8-16(27-15)19-9-11(2)17(23)20(18(19)24)10-12-6-4-5-7-13(12)21(25)26/h4-7,9,14-16,22H,3,8,10H2,1-2H3/t14?,15-,16-/m1/s1.
What are the key properties of 1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methyl-3-[(2-nitrophenyl)methyl]pyrimidine-2,4-dione?
1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methyl-3-[(2-nitrophenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 375.38 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methyl-3-[(2-nitrophenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58520496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).