4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluorophenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one

C24H20FN3O5 — CID 51347931

IUPAC4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluorophenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc(C2NC(=O)NC(c3cccc(F)c3)=C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C24H20FN3O5/c1-2-33-19-13-16(12-18(23(19)29)28(31)32)22-20(14-7-4-3-5-8-14)21(26-24(30)27-22)15-9-6-10-17(25)11-15/h3-13,22,29H,2H2,1H3,(H2,26,27,30)
InChIKeyMZLWSIOQOYFMIP-UHFFFAOYSA-N
MW449.44 g/mol
LogP4.76
Rot. Bonds6

About 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluorophenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one

4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluorophenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 51347931) has the molecular formula C24H20FN3O5 and a molecular weight of 449.44 g/mol. Its IUPAC name is 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluorophenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluorophenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID51347931
Molecular FormulaC24H20FN3O5
Molecular Weight449.44 g/mol
Exact Mass449.14
IUPAC Name4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluorophenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc(C2NC(=O)NC(c3cccc(F)c3)=C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C24H20FN3O5/c1-2-33-19-13-16(12-18(23(19)29)28(31)32)22-20(14-7-4-3-5-8-14)21(26-24(30)27-22)15-9-6-10-17(25)11-15/h3-13,22,29H,2H2,1H3,(H2,26,27,30)
InChIKeyMZLWSIOQOYFMIP-UHFFFAOYSA-N
XLogP4.76
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluorophenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluorophenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one (CID 51347931) is 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluorophenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluorophenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluorophenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one is CCOc1cc(C2NC(=O)NC(c3cccc(F)c3)=C2c2ccccc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluorophenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is MZLWSIOQOYFMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O5/c1-2-33-19-13-16(12-18(23(19)29)28(31)32)22-20(14-7-4-3-5-8-14)21(26-24(30)27-22)15-9-6-10-17(25)11-15/h3-13,22,29H,2H2,1H3,(H2,26,27,30).
What are the key properties of 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluorophenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluorophenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 449.44 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(3-fluorophenyl)-5-phenyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 51347931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).