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

C19H16BrFN2O2 — CID 21089589

IUPAC5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-methylphenyl)methoxy]pyrimidin-4-one
SMILESCc1cccc(COc2ncn(Cc3cccc(F)c3)c(=O)c2Br)c1
InChIInChI=1S/C19H16BrFN2O2/c1-13-4-2-6-15(8-13)11-25-18-17(20)19(24)23(12-22-18)10-14-5-3-7-16(21)9-14/h2-9,12H,10-11H2,1H3
InChIKeyRPIRGNMJVSLCHI-UHFFFAOYSA-N
MW403.25 g/mol
LogP4.08
Rot. Bonds5

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

5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-methylphenyl)methoxy]pyrimidin-4-one (PubChem CID 21089589) has the molecular formula C19H16BrFN2O2 and a molecular weight of 403.25 g/mol. Its IUPAC name is 5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-methylphenyl)methoxy]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-methylphenyl)methoxy]pyrimidin-4-one
PubChem CID21089589
Molecular FormulaC19H16BrFN2O2
Molecular Weight403.25 g/mol
Exact Mass402.04
IUPAC Name5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-methylphenyl)methoxy]pyrimidin-4-one
SMILESCc1cccc(COc2ncn(Cc3cccc(F)c3)c(=O)c2Br)c1
InChIInChI=1S/C19H16BrFN2O2/c1-13-4-2-6-15(8-13)11-25-18-17(20)19(24)23(12-22-18)10-14-5-3-7-16(21)9-14/h2-9,12H,10-11H2,1H3
InChIKeyRPIRGNMJVSLCHI-UHFFFAOYSA-N
XLogP4.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.25
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-methylphenyl)methoxy]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-methylphenyl)methoxy]pyrimidin-4-one (CID 21089589) is 5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-methylphenyl)methoxy]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-methylphenyl)methoxy]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-methylphenyl)methoxy]pyrimidin-4-one is Cc1cccc(COc2ncn(Cc3cccc(F)c3)c(=O)c2Br)c1.
What is the InChIKey of 5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-methylphenyl)methoxy]pyrimidin-4-one?
The InChIKey is RPIRGNMJVSLCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN2O2/c1-13-4-2-6-15(8-13)11-25-18-17(20)19(24)23(12-22-18)10-14-5-3-7-16(21)9-14/h2-9,12H,10-11H2,1H3.
What are the key properties of 5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-methylphenyl)methoxy]pyrimidin-4-one?
5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-methylphenyl)methoxy]pyrimidin-4-one has a molecular weight of 403.25 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3-fluorophenyl)methyl]-6-[(3-methylphenyl)methoxy]pyrimidin-4-one is sourced from PubChem (CID 21089589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).