5-bromo-6-[(4-fluorophenyl)methoxy]-3-(3-phenylpropyl)pyrimidin-4-one

C20H18BrFN2O2 — CID 21089818

IUPAC5-bromo-6-[(4-fluorophenyl)methoxy]-3-(3-phenylpropyl)pyrimidin-4-one
SMILESO=c1c(Br)c(OCc2ccc(F)cc2)ncn1CCCc1ccccc1
InChIInChI=1S/C20H18BrFN2O2/c21-18-19(26-13-16-8-10-17(22)11-9-16)23-14-24(20(18)25)12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,14H,4,7,12-13H2
InChIKeyZEWRXUUGZQFJPD-UHFFFAOYSA-N
MW417.28 g/mol
LogP4.36
Rot. Bonds7

About 5-bromo-6-[(4-fluorophenyl)methoxy]-3-(3-phenylpropyl)pyrimidin-4-one

5-bromo-6-[(4-fluorophenyl)methoxy]-3-(3-phenylpropyl)pyrimidin-4-one (PubChem CID 21089818) has the molecular formula C20H18BrFN2O2 and a molecular weight of 417.28 g/mol. Its IUPAC name is 5-bromo-6-[(4-fluorophenyl)methoxy]-3-(3-phenylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(4-fluorophenyl)methoxy]-3-(3-phenylpropyl)pyrimidin-4-one
PubChem CID21089818
Molecular FormulaC20H18BrFN2O2
Molecular Weight417.28 g/mol
Exact Mass416.05
IUPAC Name5-bromo-6-[(4-fluorophenyl)methoxy]-3-(3-phenylpropyl)pyrimidin-4-one
SMILESO=c1c(Br)c(OCc2ccc(F)cc2)ncn1CCCc1ccccc1
InChIInChI=1S/C20H18BrFN2O2/c21-18-19(26-13-16-8-10-17(22)11-9-16)23-14-24(20(18)25)12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,14H,4,7,12-13H2
InChIKeyZEWRXUUGZQFJPD-UHFFFAOYSA-N
XLogP4.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(4-fluorophenyl)methoxy]-3-(3-phenylpropyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(4-fluorophenyl)methoxy]-3-(3-phenylpropyl)pyrimidin-4-one (CID 21089818) is 5-bromo-6-[(4-fluorophenyl)methoxy]-3-(3-phenylpropyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(4-fluorophenyl)methoxy]-3-(3-phenylpropyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(4-fluorophenyl)methoxy]-3-(3-phenylpropyl)pyrimidin-4-one is O=c1c(Br)c(OCc2ccc(F)cc2)ncn1CCCc1ccccc1.
What is the InChIKey of 5-bromo-6-[(4-fluorophenyl)methoxy]-3-(3-phenylpropyl)pyrimidin-4-one?
The InChIKey is ZEWRXUUGZQFJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O2/c21-18-19(26-13-16-8-10-17(22)11-9-16)23-14-24(20(18)25)12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,14H,4,7,12-13H2.
What are the key properties of 5-bromo-6-[(4-fluorophenyl)methoxy]-3-(3-phenylpropyl)pyrimidin-4-one?
5-bromo-6-[(4-fluorophenyl)methoxy]-3-(3-phenylpropyl)pyrimidin-4-one has a molecular weight of 417.28 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(4-fluorophenyl)methoxy]-3-(3-phenylpropyl)pyrimidin-4-one is sourced from PubChem (CID 21089818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).