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

C19H17BrF2N4O3 — CID 21089798

IUPAC5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-(methoxymethyl)pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one
SMILESCOCc1cnc(Cn2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)cn1
InChIInChI=1S/C19H17BrF2N4O3/c1-11-25-18(29-9-12-3-4-13(21)5-16(12)22)17(20)19(27)26(11)8-14-6-24-15(7-23-14)10-28-2/h3-7H,8-10H2,1-2H3
InChIKeyNGGOITASKSRPDD-UHFFFAOYSA-N
MW467.27 g/mol
LogP3.16
Rot. Bonds7

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

5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-(methoxymethyl)pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one (PubChem CID 21089798) has the molecular formula C19H17BrF2N4O3 and a molecular weight of 467.27 g/mol. Its IUPAC name is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-(methoxymethyl)pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-(methoxymethyl)pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one
PubChem CID21089798
Molecular FormulaC19H17BrF2N4O3
Molecular Weight467.27 g/mol
Exact Mass466.05
IUPAC Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-(methoxymethyl)pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one
SMILESCOCc1cnc(Cn2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)cn1
InChIInChI=1S/C19H17BrF2N4O3/c1-11-25-18(29-9-12-3-4-13(21)5-16(12)22)17(20)19(27)26(11)8-14-6-24-15(7-23-14)10-28-2/h3-7H,8-10H2,1-2H3
InChIKeyNGGOITASKSRPDD-UHFFFAOYSA-N
XLogP3.16
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.27
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-(methoxymethyl)pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-(methoxymethyl)pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one (CID 21089798) is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-(methoxymethyl)pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-(methoxymethyl)pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-(methoxymethyl)pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one is COCc1cnc(Cn2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)cn1.
What is the InChIKey of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-(methoxymethyl)pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one?
The InChIKey is NGGOITASKSRPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF2N4O3/c1-11-25-18(29-9-12-3-4-13(21)5-16(12)22)17(20)19(27)26(11)8-14-6-24-15(7-23-14)10-28-2/h3-7H,8-10H2,1-2H3.
What are the key properties of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-(methoxymethyl)pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one?
5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-(methoxymethyl)pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one has a molecular weight of 467.27 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-(methoxymethyl)pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).