methyl 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoate

C24H19FN2O4 — CID 67061120

IUPACmethyl 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoate
SMILESCOC(=O)c1cc(C2NC(=O)NC(c3ccccc3)=C2c2ccccc2)cc(F)c1O
InChIInChI=1S/C24H19FN2O4/c1-31-23(29)17-12-16(13-18(25)22(17)28)21-19(14-8-4-2-5-9-14)20(26-24(30)27-21)15-10-6-3-7-11-15/h2-13,21,28H,1H3,(H2,26,27,30)
InChIKeyXMYZAHQXLWJDID-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.24
Rot. Bonds4

About methyl 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoate

methyl 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoate (PubChem CID 67061120) has the molecular formula C24H19FN2O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is methyl 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoate
PubChem CID67061120
Molecular FormulaC24H19FN2O4
Molecular Weight418.42 g/mol
Exact Mass418.13
IUPAC Namemethyl 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoate
SMILESCOC(=O)c1cc(C2NC(=O)NC(c3ccccc3)=C2c2ccccc2)cc(F)c1O
InChIInChI=1S/C24H19FN2O4/c1-31-23(29)17-12-16(13-18(25)22(17)28)21-19(14-8-4-2-5-9-14)20(26-24(30)27-21)15-10-6-3-7-11-15/h2-13,21,28H,1H3,(H2,26,27,30)
InChIKeyXMYZAHQXLWJDID-UHFFFAOYSA-N
XLogP4.24
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoate?
The IUPAC name of methyl 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoate (CID 67061120) is methyl 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoate.
What is the SMILES notation for methyl 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoate?
The canonical SMILES for methyl 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoate is COC(=O)c1cc(C2NC(=O)NC(c3ccccc3)=C2c2ccccc2)cc(F)c1O.
What is the InChIKey of methyl 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoate?
The InChIKey is XMYZAHQXLWJDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O4/c1-31-23(29)17-12-16(13-18(25)22(17)28)21-19(14-8-4-2-5-9-14)20(26-24(30)27-21)15-10-6-3-7-11-15/h2-13,21,28H,1H3,(H2,26,27,30).
What are the key properties of methyl 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoate?
methyl 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoate has a molecular weight of 418.42 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2-hydroxy-5-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzoate is sourced from PubChem (CID 67061120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).