5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(methylaminomethyl)phenyl]methyl]pyrimidin-4-one

C21H20BrF2N3O2 — CID 21089670

IUPAC5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(methylaminomethyl)phenyl]methyl]pyrimidin-4-one
SMILESCNCc1ccc(Cn2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)cc1
InChIInChI=1S/C21H20BrF2N3O2/c1-13-26-20(29-12-16-7-8-17(23)9-18(16)24)19(22)21(28)27(13)11-15-5-3-14(4-6-15)10-25-2/h3-9,25H,10-12H2,1-2H3
InChIKeyIKJJMISIPRCGQV-UHFFFAOYSA-N
MW464.31 g/mol
LogP3.94
Rot. Bonds7

About 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(methylaminomethyl)phenyl]methyl]pyrimidin-4-one

5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(methylaminomethyl)phenyl]methyl]pyrimidin-4-one (PubChem CID 21089670) has the molecular formula C21H20BrF2N3O2 and a molecular weight of 464.31 g/mol. Its IUPAC name is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(methylaminomethyl)phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(methylaminomethyl)phenyl]methyl]pyrimidin-4-one
PubChem CID21089670
Molecular FormulaC21H20BrF2N3O2
Molecular Weight464.31 g/mol
Exact Mass463.07
IUPAC Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(methylaminomethyl)phenyl]methyl]pyrimidin-4-one
SMILESCNCc1ccc(Cn2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)cc1
InChIInChI=1S/C21H20BrF2N3O2/c1-13-26-20(29-12-16-7-8-17(23)9-18(16)24)19(22)21(28)27(13)11-15-5-3-14(4-6-15)10-25-2/h3-9,25H,10-12H2,1-2H3
InChIKeyIKJJMISIPRCGQV-UHFFFAOYSA-N
XLogP3.94
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(methylaminomethyl)phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(methylaminomethyl)phenyl]methyl]pyrimidin-4-one (CID 21089670) is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(methylaminomethyl)phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(methylaminomethyl)phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(methylaminomethyl)phenyl]methyl]pyrimidin-4-one is CNCc1ccc(Cn2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)cc1.
What is the InChIKey of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(methylaminomethyl)phenyl]methyl]pyrimidin-4-one?
The InChIKey is IKJJMISIPRCGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF2N3O2/c1-13-26-20(29-12-16-7-8-17(23)9-18(16)24)19(22)21(28)27(13)11-15-5-3-14(4-6-15)10-25-2/h3-9,25H,10-12H2,1-2H3.
What are the key properties of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(methylaminomethyl)phenyl]methyl]pyrimidin-4-one?
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(methylaminomethyl)phenyl]methyl]pyrimidin-4-one has a molecular weight of 464.31 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(methylaminomethyl)phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 21089670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).