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

C20H18BrFN2O — CID 21089577

IUPAC5-bromo-3-[(3-fluorophenyl)methyl]-2-methyl-6-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(CCc2ccccc2)c(Br)c(=O)n1Cc1cccc(F)c1
InChIInChI=1S/C20H18BrFN2O/c1-14-23-18(11-10-15-6-3-2-4-7-15)19(21)20(25)24(14)13-16-8-5-9-17(22)12-16/h2-9,12H,10-11,13H2,1H3
InChIKeyDYBUUKIGCAZKPN-UHFFFAOYSA-N
MW401.28 g/mol
LogP4.29
Rot. Bonds5

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

5-bromo-3-[(3-fluorophenyl)methyl]-2-methyl-6-(2-phenylethyl)pyrimidin-4-one (PubChem CID 21089577) has the molecular formula C20H18BrFN2O and a molecular weight of 401.28 g/mol. Its IUPAC name is 5-bromo-3-[(3-fluorophenyl)methyl]-2-methyl-6-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(3-fluorophenyl)methyl]-2-methyl-6-(2-phenylethyl)pyrimidin-4-one
PubChem CID21089577
Molecular FormulaC20H18BrFN2O
Molecular Weight401.28 g/mol
Exact Mass400.06
IUPAC Name5-bromo-3-[(3-fluorophenyl)methyl]-2-methyl-6-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(CCc2ccccc2)c(Br)c(=O)n1Cc1cccc(F)c1
InChIInChI=1S/C20H18BrFN2O/c1-14-23-18(11-10-15-6-3-2-4-7-15)19(21)20(25)24(14)13-16-8-5-9-17(22)12-16/h2-9,12H,10-11,13H2,1H3
InChIKeyDYBUUKIGCAZKPN-UHFFFAOYSA-N
XLogP4.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3-fluorophenyl)methyl]-2-methyl-6-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(3-fluorophenyl)methyl]-2-methyl-6-(2-phenylethyl)pyrimidin-4-one (CID 21089577) is 5-bromo-3-[(3-fluorophenyl)methyl]-2-methyl-6-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(3-fluorophenyl)methyl]-2-methyl-6-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(3-fluorophenyl)methyl]-2-methyl-6-(2-phenylethyl)pyrimidin-4-one is Cc1nc(CCc2ccccc2)c(Br)c(=O)n1Cc1cccc(F)c1.
What is the InChIKey of 5-bromo-3-[(3-fluorophenyl)methyl]-2-methyl-6-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is DYBUUKIGCAZKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O/c1-14-23-18(11-10-15-6-3-2-4-7-15)19(21)20(25)24(14)13-16-8-5-9-17(22)12-16/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 5-bromo-3-[(3-fluorophenyl)methyl]-2-methyl-6-(2-phenylethyl)pyrimidin-4-one?
5-bromo-3-[(3-fluorophenyl)methyl]-2-methyl-6-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 401.28 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3-fluorophenyl)methyl]-2-methyl-6-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 21089577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).