1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1,3-dicarboxylate

C21H17F2N3O8 — CID 57046517

IUPAC1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1,3-dicarboxylate
SMILESCOCC1=CC(c2ccc(F)c(F)c2)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)N1C(=O)OC
InChIInChI=1S/C21H17F2N3O8/c1-32-11-14-10-18(12-3-8-16(22)17(23)9-12)25(19(27)24(14)20(28)33-2)21(29)34-15-6-4-13(5-7-15)26(30)31/h3-10,18H,11H2,1-2H3
InChIKeyOGMWTBRSUGHJCI-UHFFFAOYSA-N
MW477.38 g/mol
LogP4.15
Rot. Bonds5

About 1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1,3-dicarboxylate

1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1,3-dicarboxylate (PubChem CID 57046517) has the molecular formula C21H17F2N3O8 and a molecular weight of 477.38 g/mol. Its IUPAC name is 1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1,3-dicarboxylate
PubChem CID57046517
Molecular FormulaC21H17F2N3O8
Molecular Weight477.38 g/mol
Exact Mass477.10
IUPAC Name1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1,3-dicarboxylate
SMILESCOCC1=CC(c2ccc(F)c(F)c2)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)N1C(=O)OC
InChIInChI=1S/C21H17F2N3O8/c1-32-11-14-10-18(12-3-8-16(22)17(23)9-12)25(19(27)24(14)20(28)33-2)21(29)34-15-6-4-13(5-7-15)26(30)31/h3-10,18H,11H2,1-2H3
InChIKeyOGMWTBRSUGHJCI-UHFFFAOYSA-N
XLogP4.15
TPSA128.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 54.15
H-Bond Donors ≤ 50
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

(4-nitrophenyl) (4S,5R)-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 70243644
(4-nitrophenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate
CID 22625966
5-O-benzyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-ethyl-2-methoxy-4H-pyrimidine-3,5-dicarboxylate
CID 22725143
ethane;(4-nitrophenyl) 3-(4-fluoro-3-phosphanylphenyl)-5-oxomorpholine-4-carboxylate
CID 142000822
(4-nitrophenyl) 4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 22048857
methyl (4S)-4-(3,4-difluorophenyl)-3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1-carboxylate
CID 57174558
(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
CID 165117552
4-(3,4-difluorophenyl)-6-(methoxymethyl)-5-(methylperoxymethyl)-3-[2-(4-nitrophenyl)acetyl]-1,4-dihydropyrimidin-2-one
CID 20612446
3-O-methyl 1-O-(4-nitrophenyl) 5-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]piperidine-1,3-dicarboxylate
CID 58116542
5-O-methyl 1-O-(4-nitrophenyl) 6-(3,4-difluorophenyl)-4-(1-hydroxy-3-trimethylsilylpropyl)-2-oxopyrimidine-1,5-dicarboxylate
CID 57146825
N-(3,4-difluorophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632328
(4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate
CID 21122114

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1,3-dicarboxylate?
The IUPAC name of 1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1,3-dicarboxylate (CID 57046517) is 1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1,3-dicarboxylate is COCC1=CC(c2ccc(F)c(F)c2)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)N1C(=O)OC.
What is the InChIKey of 1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1,3-dicarboxylate?
The InChIKey is OGMWTBRSUGHJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O8/c1-32-11-14-10-18(12-3-8-16(22)17(23)9-12)25(19(27)24(14)20(28)33-2)21(29)34-15-6-4-13(5-7-15)26(30)31/h3-10,18H,11H2,1-2H3.
What are the key properties of 1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1,3-dicarboxylate?
1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1,3-dicarboxylate has a molecular weight of 477.38 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1,3-dicarboxylate is sourced from PubChem (CID 57046517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).