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

C20H15F2N3O7 — CID 54282532

IUPAC1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-methyl-2-oxo-4H-pyrimidine-1,3-dicarboxylate
SMILESCOC(=O)N1C(=O)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)C(c2ccc(F)c(F)c2)C=C1C
InChIInChI=1S/C20H15F2N3O7/c1-11-9-17(12-3-8-15(21)16(22)10-12)24(18(26)23(11)19(27)31-2)20(28)32-14-6-4-13(5-7-14)25(29)30/h3-10,17H,1-2H3
InChIKeyRRUFZPVYKHQVAW-UHFFFAOYSA-N
MW447.35 g/mol
LogP4.52
Rot. Bonds3

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

1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-methyl-2-oxo-4H-pyrimidine-1,3-dicarboxylate (PubChem CID 54282532) has the molecular formula C20H15F2N3O7 and a molecular weight of 447.35 g/mol. Its IUPAC name is 1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-methyl-2-oxo-4H-pyrimidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-methyl-2-oxo-4H-pyrimidine-1,3-dicarboxylate
PubChem CID54282532
Molecular FormulaC20H15F2N3O7
Molecular Weight447.35 g/mol
Exact Mass447.09
IUPAC Name1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-methyl-2-oxo-4H-pyrimidine-1,3-dicarboxylate
SMILESCOC(=O)N1C(=O)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)C(c2ccc(F)c(F)c2)C=C1C
InChIInChI=1S/C20H15F2N3O7/c1-11-9-17(12-3-8-15(21)16(22)10-12)24(18(26)23(11)19(27)31-2)20(28)32-14-6-4-13(5-7-14)25(29)30/h3-10,17H,1-2H3
InChIKeyRRUFZPVYKHQVAW-UHFFFAOYSA-N
XLogP4.52
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.52
H-Bond Donors ≤ 50
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-methyl-2-oxo-4H-pyrimidine-1,3-dicarboxylate?
The IUPAC name of 1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-methyl-2-oxo-4H-pyrimidine-1,3-dicarboxylate (CID 54282532) is 1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-methyl-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-methyl-2-oxo-4H-pyrimidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-methyl-2-oxo-4H-pyrimidine-1,3-dicarboxylate is COC(=O)N1C(=O)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)C(c2ccc(F)c(F)c2)C=C1C.
What is the InChIKey of 1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-methyl-2-oxo-4H-pyrimidine-1,3-dicarboxylate?
The InChIKey is RRUFZPVYKHQVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O7/c1-11-9-17(12-3-8-15(21)16(22)10-12)24(18(26)23(11)19(27)31-2)20(28)32-14-6-4-13(5-7-14)25(29)30/h3-10,17H,1-2H3.
What are the key properties of 1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-methyl-2-oxo-4H-pyrimidine-1,3-dicarboxylate?
1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-methyl-2-oxo-4H-pyrimidine-1,3-dicarboxylate has a molecular weight of 447.35 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-methyl-2-oxo-4H-pyrimidine-1,3-dicarboxylate is sourced from PubChem (CID 54282532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).