2-[benzyl(methyl)amino]-5-bromo-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one

C20H19BrFN3O — CID 58110880

IUPAC2-[benzyl(methyl)amino]-5-bromo-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one
SMILESCC(c1ccc(F)cc1)n1c(N(C)Cc2ccccc2)ncc(Br)c1=O
InChIInChI=1S/C20H19BrFN3O/c1-14(16-8-10-17(22)11-9-16)25-19(26)18(21)12-23-20(25)24(2)13-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3
InChIKeyUPXCTYDLCZXHIE-UHFFFAOYSA-N
MW416.29 g/mol
LogP4.39
Rot. Bonds5

About 2-[benzyl(methyl)amino]-5-bromo-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one

2-[benzyl(methyl)amino]-5-bromo-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one (PubChem CID 58110880) has the molecular formula C20H19BrFN3O and a molecular weight of 416.29 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-5-bromo-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-5-bromo-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one
PubChem CID58110880
Molecular FormulaC20H19BrFN3O
Molecular Weight416.29 g/mol
Exact Mass415.07
IUPAC Name2-[benzyl(methyl)amino]-5-bromo-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one
SMILESCC(c1ccc(F)cc1)n1c(N(C)Cc2ccccc2)ncc(Br)c1=O
InChIInChI=1S/C20H19BrFN3O/c1-14(16-8-10-17(22)11-9-16)25-19(26)18(21)12-23-20(25)24(2)13-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3
InChIKeyUPXCTYDLCZXHIE-UHFFFAOYSA-N
XLogP4.39
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-5-bromo-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one?
The IUPAC name of 2-[benzyl(methyl)amino]-5-bromo-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one (CID 58110880) is 2-[benzyl(methyl)amino]-5-bromo-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 2-[benzyl(methyl)amino]-5-bromo-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one?
The canonical SMILES for 2-[benzyl(methyl)amino]-5-bromo-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one is CC(c1ccc(F)cc1)n1c(N(C)Cc2ccccc2)ncc(Br)c1=O.
What is the InChIKey of 2-[benzyl(methyl)amino]-5-bromo-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one?
The InChIKey is UPXCTYDLCZXHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN3O/c1-14(16-8-10-17(22)11-9-16)25-19(26)18(21)12-23-20(25)24(2)13-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3.
What are the key properties of 2-[benzyl(methyl)amino]-5-bromo-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one?
2-[benzyl(methyl)amino]-5-bromo-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one has a molecular weight of 416.29 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-5-bromo-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 58110880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).