3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one

C17H14BrF2N5O2 — CID 21089227

IUPAC3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(N)cn1
InChIInChI=1S/C17H14BrF2N5O2/c1-9-24-16(27-8-10-2-3-11(19)4-13(10)20)15(18)17(26)25(9)7-12-5-23-14(21)6-22-12/h2-6H,7-8H2,1H3,(H2,21,23)
InChIKeyYDTASWCDZUWTSU-UHFFFAOYSA-N
MW438.23 g/mol
LogP2.59
Rot. Bonds5

About 3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one

3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (PubChem CID 21089227) has the molecular formula C17H14BrF2N5O2 and a molecular weight of 438.23 g/mol. Its IUPAC name is 3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
PubChem CID21089227
Molecular FormulaC17H14BrF2N5O2
Molecular Weight438.23 g/mol
Exact Mass437.03
IUPAC Name3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(N)cn1
InChIInChI=1S/C17H14BrF2N5O2/c1-9-24-16(27-8-10-2-3-11(19)4-13(10)20)15(18)17(26)25(9)7-12-5-23-14(21)6-22-12/h2-6H,7-8H2,1H3,(H2,21,23)
InChIKeyYDTASWCDZUWTSU-UHFFFAOYSA-N
XLogP2.59
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.23
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (CID 21089227) is 3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(N)cn1.
What is the InChIKey of 3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The InChIKey is YDTASWCDZUWTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2N5O2/c1-9-24-16(27-8-10-2-3-11(19)4-13(10)20)15(18)17(26)25(9)7-12-5-23-14(21)6-22-12/h2-6H,7-8H2,1H3,(H2,21,23).
What are the key properties of 3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one has a molecular weight of 438.23 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).