5-O-methyl 1-O-(4-nitrophenyl) 6-(3,4-difluorophenyl)-4-(1-hydroxy-3-trimethylsilylpropyl)-2-oxopyrimidine-1,5-dicarboxylate

C25H25F2N3O8Si — CID 57146825

IUPAC5-O-methyl 1-O-(4-nitrophenyl) 6-(3,4-difluorophenyl)-4-(1-hydroxy-3-trimethylsilylpropyl)-2-oxopyrimidine-1,5-dicarboxylate
SMILESCOC(=O)c1c(C(O)CC[Si](C)(C)C)nc(=O)n(C(=O)Oc2ccc([N+](=O)[O-])cc2)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C25H25F2N3O8Si/c1-37-23(32)20-21(19(31)11-12-39(2,3)4)28-24(33)29(22(20)14-5-10-17(26)18(27)13-14)25(34)38-16-8-6-15(7-9-16)30(35)36/h5-10,13,19,31H,11-12H2,1-4H3
InChIKeyHCYPRNUAQXHBMT-UHFFFAOYSA-N
MW561.57 g/mol
LogP4.69
Rot. Bonds8

About 5-O-methyl 1-O-(4-nitrophenyl) 6-(3,4-difluorophenyl)-4-(1-hydroxy-3-trimethylsilylpropyl)-2-oxopyrimidine-1,5-dicarboxylate

5-O-methyl 1-O-(4-nitrophenyl) 6-(3,4-difluorophenyl)-4-(1-hydroxy-3-trimethylsilylpropyl)-2-oxopyrimidine-1,5-dicarboxylate (PubChem CID 57146825) has the molecular formula C25H25F2N3O8Si and a molecular weight of 561.57 g/mol. Its IUPAC name is 5-O-methyl 1-O-(4-nitrophenyl) 6-(3,4-difluorophenyl)-4-(1-hydroxy-3-trimethylsilylpropyl)-2-oxopyrimidine-1,5-dicarboxylate.

Molecular Properties

Compound Name5-O-methyl 1-O-(4-nitrophenyl) 6-(3,4-difluorophenyl)-4-(1-hydroxy-3-trimethylsilylpropyl)-2-oxopyrimidine-1,5-dicarboxylate
PubChem CID57146825
Molecular FormulaC25H25F2N3O8Si
Molecular Weight561.57 g/mol
Exact Mass561.14
IUPAC Name5-O-methyl 1-O-(4-nitrophenyl) 6-(3,4-difluorophenyl)-4-(1-hydroxy-3-trimethylsilylpropyl)-2-oxopyrimidine-1,5-dicarboxylate
SMILESCOC(=O)c1c(C(O)CC[Si](C)(C)C)nc(=O)n(C(=O)Oc2ccc([N+](=O)[O-])cc2)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C25H25F2N3O8Si/c1-37-23(32)20-21(19(31)11-12-39(2,3)4)28-24(33)29(22(20)14-5-10-17(26)18(27)13-14)25(34)38-16-8-6-15(7-9-16)30(35)36/h5-10,13,19,31H,11-12H2,1-4H3
InChIKeyHCYPRNUAQXHBMT-UHFFFAOYSA-N
XLogP4.69
TPSA150.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.57
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

(4-nitrophenyl) (4S,5R)-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 70243644
1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1,3-dicarboxylate
CID 57046517
5-O-benzyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-ethyl-2-methoxy-4H-pyrimidine-3,5-dicarboxylate
CID 22725143
N-(3,4-difluorophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632328
ethane;(4-nitrophenyl) 3-(4-fluoro-3-phosphanylphenyl)-5-oxomorpholine-4-carboxylate
CID 142000822
(4-nitrophenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate
CID 22625966
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
CID 121033533
N-(3-hydroxypentyl)-2-(4-nitrophenoxy)acetamide
CID 115703818
5-O-methyl 1-O-(4-nitrophenyl) 2,4-dimethoxy-6-methyl-6-(2,3,6-trifluorophenyl)pyrimidine-1,5-dicarboxylate
CID 70120315
1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate
CID 58003779
methyl 4-(4-fluorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19199861
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Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 1-O-(4-nitrophenyl) 6-(3,4-difluorophenyl)-4-(1-hydroxy-3-trimethylsilylpropyl)-2-oxopyrimidine-1,5-dicarboxylate?
The IUPAC name of 5-O-methyl 1-O-(4-nitrophenyl) 6-(3,4-difluorophenyl)-4-(1-hydroxy-3-trimethylsilylpropyl)-2-oxopyrimidine-1,5-dicarboxylate (CID 57146825) is 5-O-methyl 1-O-(4-nitrophenyl) 6-(3,4-difluorophenyl)-4-(1-hydroxy-3-trimethylsilylpropyl)-2-oxopyrimidine-1,5-dicarboxylate.
What is the SMILES notation for 5-O-methyl 1-O-(4-nitrophenyl) 6-(3,4-difluorophenyl)-4-(1-hydroxy-3-trimethylsilylpropyl)-2-oxopyrimidine-1,5-dicarboxylate?
The canonical SMILES for 5-O-methyl 1-O-(4-nitrophenyl) 6-(3,4-difluorophenyl)-4-(1-hydroxy-3-trimethylsilylpropyl)-2-oxopyrimidine-1,5-dicarboxylate is COC(=O)c1c(C(O)CC[Si](C)(C)C)nc(=O)n(C(=O)Oc2ccc([N+](=O)[O-])cc2)c1-c1ccc(F)c(F)c1.
What is the InChIKey of 5-O-methyl 1-O-(4-nitrophenyl) 6-(3,4-difluorophenyl)-4-(1-hydroxy-3-trimethylsilylpropyl)-2-oxopyrimidine-1,5-dicarboxylate?
The InChIKey is HCYPRNUAQXHBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O8Si/c1-37-23(32)20-21(19(31)11-12-39(2,3)4)28-24(33)29(22(20)14-5-10-17(26)18(27)13-14)25(34)38-16-8-6-15(7-9-16)30(35)36/h5-10,13,19,31H,11-12H2,1-4H3.
What are the key properties of 5-O-methyl 1-O-(4-nitrophenyl) 6-(3,4-difluorophenyl)-4-(1-hydroxy-3-trimethylsilylpropyl)-2-oxopyrimidine-1,5-dicarboxylate?
5-O-methyl 1-O-(4-nitrophenyl) 6-(3,4-difluorophenyl)-4-(1-hydroxy-3-trimethylsilylpropyl)-2-oxopyrimidine-1,5-dicarboxylate has a molecular weight of 561.57 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 1-O-(4-nitrophenyl) 6-(3,4-difluorophenyl)-4-(1-hydroxy-3-trimethylsilylpropyl)-2-oxopyrimidine-1,5-dicarboxylate is sourced from PubChem (CID 57146825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).