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

C19H18BrF2N5O2 — CID 21089687

IUPAC5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[5-(methylaminomethyl)pyrazin-2-yl]methyl]pyrimidin-4-one
SMILESCNCc1cnc(Cn2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)cn1
InChIInChI=1S/C19H18BrF2N5O2/c1-11-26-18(29-10-12-3-4-13(21)5-16(12)22)17(20)19(28)27(11)9-15-8-24-14(6-23-2)7-25-15/h3-5,7-8,23H,6,9-10H2,1-2H3
InChIKeyXDLNLUHYWLQRLL-UHFFFAOYSA-N
MW466.29 g/mol
LogP2.73
Rot. Bonds7

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

5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[5-(methylaminomethyl)pyrazin-2-yl]methyl]pyrimidin-4-one (PubChem CID 21089687) has the molecular formula C19H18BrF2N5O2 and a molecular weight of 466.29 g/mol. Its IUPAC name is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[5-(methylaminomethyl)pyrazin-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[5-(methylaminomethyl)pyrazin-2-yl]methyl]pyrimidin-4-one
PubChem CID21089687
Molecular FormulaC19H18BrF2N5O2
Molecular Weight466.29 g/mol
Exact Mass465.06
IUPAC Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[5-(methylaminomethyl)pyrazin-2-yl]methyl]pyrimidin-4-one
SMILESCNCc1cnc(Cn2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)cn1
InChIInChI=1S/C19H18BrF2N5O2/c1-11-26-18(29-10-12-3-4-13(21)5-16(12)22)17(20)19(28)27(11)9-15-8-24-14(6-23-2)7-25-15/h3-5,7-8,23H,6,9-10H2,1-2H3
InChIKeyXDLNLUHYWLQRLL-UHFFFAOYSA-N
XLogP2.73
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[5-(methylaminomethyl)pyrazin-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[5-(methylaminomethyl)pyrazin-2-yl]methyl]pyrimidin-4-one (CID 21089687) is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[5-(methylaminomethyl)pyrazin-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[5-(methylaminomethyl)pyrazin-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[5-(methylaminomethyl)pyrazin-2-yl]methyl]pyrimidin-4-one is CNCc1cnc(Cn2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)cn1.
What is the InChIKey of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[5-(methylaminomethyl)pyrazin-2-yl]methyl]pyrimidin-4-one?
The InChIKey is XDLNLUHYWLQRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF2N5O2/c1-11-26-18(29-10-12-3-4-13(21)5-16(12)22)17(20)19(28)27(11)9-15-8-24-14(6-23-2)7-25-15/h3-5,7-8,23H,6,9-10H2,1-2H3.
What are the key properties of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[5-(methylaminomethyl)pyrazin-2-yl]methyl]pyrimidin-4-one?
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[5-(methylaminomethyl)pyrazin-2-yl]methyl]pyrimidin-4-one has a molecular weight of 466.29 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[5-(methylaminomethyl)pyrazin-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 21089687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).