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

C19H17BrFN3O2 — CID 21089181

IUPAC3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(4-fluorophenyl)methoxy]pyrimidin-4-one
SMILESNCc1cccc(Cn2cnc(OCc3ccc(F)cc3)c(Br)c2=O)c1
InChIInChI=1S/C19H17BrFN3O2/c20-17-18(26-11-13-4-6-16(21)7-5-13)23-12-24(19(17)25)10-15-3-1-2-14(8-15)9-22/h1-8,12H,9-11,22H2
InChIKeyZDBQCOFFXVMLFJ-UHFFFAOYSA-N
MW418.27 g/mol
LogP3.23
Rot. Bonds6

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

3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(4-fluorophenyl)methoxy]pyrimidin-4-one (PubChem CID 21089181) has the molecular formula C19H17BrFN3O2 and a molecular weight of 418.27 g/mol. Its IUPAC name is 3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(4-fluorophenyl)methoxy]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(4-fluorophenyl)methoxy]pyrimidin-4-one
PubChem CID21089181
Molecular FormulaC19H17BrFN3O2
Molecular Weight418.27 g/mol
Exact Mass417.05
IUPAC Name3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(4-fluorophenyl)methoxy]pyrimidin-4-one
SMILESNCc1cccc(Cn2cnc(OCc3ccc(F)cc3)c(Br)c2=O)c1
InChIInChI=1S/C19H17BrFN3O2/c20-17-18(26-11-13-4-6-16(21)7-5-13)23-12-24(19(17)25)10-15-3-1-2-14(8-15)9-22/h1-8,12H,9-11,22H2
InChIKeyZDBQCOFFXVMLFJ-UHFFFAOYSA-N
XLogP3.23
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(4-fluorophenyl)methoxy]pyrimidin-4-one?
The IUPAC name of 3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(4-fluorophenyl)methoxy]pyrimidin-4-one (CID 21089181) is 3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(4-fluorophenyl)methoxy]pyrimidin-4-one.
What is the SMILES notation for 3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(4-fluorophenyl)methoxy]pyrimidin-4-one?
The canonical SMILES for 3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(4-fluorophenyl)methoxy]pyrimidin-4-one is NCc1cccc(Cn2cnc(OCc3ccc(F)cc3)c(Br)c2=O)c1.
What is the InChIKey of 3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(4-fluorophenyl)methoxy]pyrimidin-4-one?
The InChIKey is ZDBQCOFFXVMLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN3O2/c20-17-18(26-11-13-4-6-16(21)7-5-13)23-12-24(19(17)25)10-15-3-1-2-14(8-15)9-22/h1-8,12H,9-11,22H2.
What are the key properties of 3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(4-fluorophenyl)methoxy]pyrimidin-4-one?
3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(4-fluorophenyl)methoxy]pyrimidin-4-one has a molecular weight of 418.27 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(4-fluorophenyl)methoxy]pyrimidin-4-one is sourced from PubChem (CID 21089181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).