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

C21H22BrF2N5O3 — CID 21089785

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

5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one (PubChem CID 21089785) has the molecular formula C21H22BrF2N5O3 and a molecular weight of 510.34 g/mol. Its IUPAC name is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one.

Molecular Properties

• Compound Name: 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one
• PubChem CID: 21089785
• Molecular Formula: C21H22BrF2N5O3
• Molecular Weight: 510.34 g/mol
• Exact Mass: 509.09
• IUPAC Name: 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one
• SMILES: Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(CN(C)CCO)cn1
• InChI: InChI=1S/C21H22BrF2N5O3/c1-13-27-20(32-12-14-3-4-15(23)7-18(14)24)19(22)21(31)29(13)11-17-9-25-16(8-26-17)10-28(2)5-6-30/h3-4,7-9,30H,5-6,10-12H2,1-2H3
• InChIKey: QHYDYXBLVLZKCV-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.34
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one?

The IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one (CID 21089785) is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one.

What is the SMILES notation for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one?

The canonical SMILES for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(CN(C)CCO)cn1.

What is the InChIKey of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one?

The InChIKey is QHYDYXBLVLZKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrF2N5O3/c1-13-27-20(32-12-14-3-4-15(23)7-18(14)24)19(22)21(31)29(13)11-17-9-25-16(8-26-17)10-28(2)5-6-30/h3-4,7-9,30H,5-6,10-12H2,1-2H3.

What are the key properties of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one?

5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one has a molecular weight of 510.34 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyrazin-2-yl]methyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).