5-bromo-6-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(3-fluorophenyl)methyl]pyrimidin-4-one

C19H13BrF2N2O — CID 21089600

IUPAC5-bromo-6-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(3-fluorophenyl)methyl]pyrimidin-4-one
SMILESO=c1c(Br)c(/C=C/c2ccc(F)cc2)ncn1Cc1cccc(F)c1
InChIInChI=1S/C19H13BrF2N2O/c20-18-17(9-6-13-4-7-15(21)8-5-13)23-12-24(19(18)25)11-14-2-1-3-16(22)10-14/h1-10,12H,11H2/b9-6+
InChIKeyAGVXLIAKBCYZPK-RMKNXTFCSA-N
MW403.23 g/mol
LogP4.50
Rot. Bonds4

About 5-bromo-6-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(3-fluorophenyl)methyl]pyrimidin-4-one

5-bromo-6-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(3-fluorophenyl)methyl]pyrimidin-4-one (PubChem CID 21089600) has the molecular formula C19H13BrF2N2O and a molecular weight of 403.23 g/mol. Its IUPAC name is 5-bromo-6-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(3-fluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(3-fluorophenyl)methyl]pyrimidin-4-one
PubChem CID21089600
Molecular FormulaC19H13BrF2N2O
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name5-bromo-6-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(3-fluorophenyl)methyl]pyrimidin-4-one
SMILESO=c1c(Br)c(/C=C/c2ccc(F)cc2)ncn1Cc1cccc(F)c1
InChIInChI=1S/C19H13BrF2N2O/c20-18-17(9-6-13-4-7-15(21)8-5-13)23-12-24(19(18)25)11-14-2-1-3-16(22)10-14/h1-10,12H,11H2/b9-6+
InChIKeyAGVXLIAKBCYZPK-RMKNXTFCSA-N
XLogP4.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(3-fluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(3-fluorophenyl)methyl]pyrimidin-4-one (CID 21089600) is 5-bromo-6-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(3-fluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(3-fluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(3-fluorophenyl)methyl]pyrimidin-4-one is O=c1c(Br)c(/C=C/c2ccc(F)cc2)ncn1Cc1cccc(F)c1.
What is the InChIKey of 5-bromo-6-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(3-fluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is AGVXLIAKBCYZPK-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H13BrF2N2O/c20-18-17(9-6-13-4-7-15(21)8-5-13)23-12-24(19(18)25)11-14-2-1-3-16(22)10-14/h1-10,12H,11H2/b9-6+.
What are the key properties of 5-bromo-6-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(3-fluorophenyl)methyl]pyrimidin-4-one?
5-bromo-6-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(3-fluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 403.23 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(3-fluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 21089600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).