4-(3,4-difluorophenyl)-6-(methoxymethyl)-5-(methylperoxymethyl)-3-[2-(4-nitrophenyl)acetyl]-1,4-dihydropyrimidin-2-one

C22H21F2N3O7 — CID 20612446

IUPAC4-(3,4-difluorophenyl)-6-(methoxymethyl)-5-(methylperoxymethyl)-3-[2-(4-nitrophenyl)acetyl]-1,4-dihydropyrimidin-2-one
SMILESCOCC1=C(COOC)C(c2ccc(F)c(F)c2)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(=O)N1
InChIInChI=1S/C22H21F2N3O7/c1-32-12-19-16(11-34-33-2)21(14-5-8-17(23)18(24)10-14)26(22(29)25-19)20(28)9-13-3-6-15(7-4-13)27(30)31/h3-8,10,21H,9,11-12H2,1-2H3,(H,25,29)
InChIKeyLZBLYCGDWPGLBS-UHFFFAOYSA-N
MW477.42 g/mol
LogP3.19
Rot. Bonds9

About 4-(3,4-difluorophenyl)-6-(methoxymethyl)-5-(methylperoxymethyl)-3-[2-(4-nitrophenyl)acetyl]-1,4-dihydropyrimidin-2-one

4-(3,4-difluorophenyl)-6-(methoxymethyl)-5-(methylperoxymethyl)-3-[2-(4-nitrophenyl)acetyl]-1,4-dihydropyrimidin-2-one (PubChem CID 20612446) has the molecular formula C22H21F2N3O7 and a molecular weight of 477.42 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-6-(methoxymethyl)-5-(methylperoxymethyl)-3-[2-(4-nitrophenyl)acetyl]-1,4-dihydropyrimidin-2-one.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-6-(methoxymethyl)-5-(methylperoxymethyl)-3-[2-(4-nitrophenyl)acetyl]-1,4-dihydropyrimidin-2-one
PubChem CID20612446
Molecular FormulaC22H21F2N3O7
Molecular Weight477.42 g/mol
Exact Mass477.13
IUPAC Name4-(3,4-difluorophenyl)-6-(methoxymethyl)-5-(methylperoxymethyl)-3-[2-(4-nitrophenyl)acetyl]-1,4-dihydropyrimidin-2-one
SMILESCOCC1=C(COOC)C(c2ccc(F)c(F)c2)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(=O)N1
InChIInChI=1S/C22H21F2N3O7/c1-32-12-19-16(11-34-33-2)21(14-5-8-17(23)18(24)10-14)26(22(29)25-19)20(28)9-13-3-6-15(7-4-13)27(30)31/h3-8,10,21H,9,11-12H2,1-2H3,(H,25,29)
InChIKeyLZBLYCGDWPGLBS-UHFFFAOYSA-N
XLogP3.19
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1,3-dicarboxylate
CID 57046517
(4-nitrophenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate
CID 22625966
methyl 4-(3,4-difluorophenyl)-3-[[(2E)-2-hydroxyimino-2-(methylideneamino)ethyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 91061659
(4-nitrophenyl) (4S,5R)-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 70243644
methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(methylideneamino)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 20662645
5-O-benzyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-ethyl-2-methoxy-4H-pyrimidine-3,5-dicarboxylate
CID 22725143
(6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51458589
N-(2-fluoro-5-nitrophenyl)-4-(methoxymethyl)benzamide
CID 78788740
3-[2-[[1-(2-cyanophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 22615369
potassium 2-(4-nitrophenyl)acetate
CID 15261201
N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353
magnesium;1-benzyl-4-methyl-4-phenylpiperidine;1-benzyl-4-methylpiperidin-4-ol;1-benzylpiperidin-4-one;1-bromobutane;carbanide;ethane;methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate;5-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate;4-methyl-4-phenylpiperidine;3-(4-methyl-4-phenylpiperidin-1-yl)propan-1-amine;trichloroalumane;bromide
CID 159338471

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-6-(methoxymethyl)-5-(methylperoxymethyl)-3-[2-(4-nitrophenyl)acetyl]-1,4-dihydropyrimidin-2-one?
The IUPAC name of 4-(3,4-difluorophenyl)-6-(methoxymethyl)-5-(methylperoxymethyl)-3-[2-(4-nitrophenyl)acetyl]-1,4-dihydropyrimidin-2-one (CID 20612446) is 4-(3,4-difluorophenyl)-6-(methoxymethyl)-5-(methylperoxymethyl)-3-[2-(4-nitrophenyl)acetyl]-1,4-dihydropyrimidin-2-one.
What is the SMILES notation for 4-(3,4-difluorophenyl)-6-(methoxymethyl)-5-(methylperoxymethyl)-3-[2-(4-nitrophenyl)acetyl]-1,4-dihydropyrimidin-2-one?
The canonical SMILES for 4-(3,4-difluorophenyl)-6-(methoxymethyl)-5-(methylperoxymethyl)-3-[2-(4-nitrophenyl)acetyl]-1,4-dihydropyrimidin-2-one is COCC1=C(COOC)C(c2ccc(F)c(F)c2)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(=O)N1.
What is the InChIKey of 4-(3,4-difluorophenyl)-6-(methoxymethyl)-5-(methylperoxymethyl)-3-[2-(4-nitrophenyl)acetyl]-1,4-dihydropyrimidin-2-one?
The InChIKey is LZBLYCGDWPGLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O7/c1-32-12-19-16(11-34-33-2)21(14-5-8-17(23)18(24)10-14)26(22(29)25-19)20(28)9-13-3-6-15(7-4-13)27(30)31/h3-8,10,21H,9,11-12H2,1-2H3,(H,25,29).
What are the key properties of 4-(3,4-difluorophenyl)-6-(methoxymethyl)-5-(methylperoxymethyl)-3-[2-(4-nitrophenyl)acetyl]-1,4-dihydropyrimidin-2-one?
4-(3,4-difluorophenyl)-6-(methoxymethyl)-5-(methylperoxymethyl)-3-[2-(4-nitrophenyl)acetyl]-1,4-dihydropyrimidin-2-one has a molecular weight of 477.42 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-6-(methoxymethyl)-5-(methylperoxymethyl)-3-[2-(4-nitrophenyl)acetyl]-1,4-dihydropyrimidin-2-one is sourced from PubChem (CID 20612446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).