5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one

C24H25BrF2N4O2 — CID 21089678

About 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one

5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one (PubChem CID 21089678) has the molecular formula C24H25BrF2N4O2 and a molecular weight of 519.39 g/mol. Its IUPAC name is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one
• PubChem CID: 21089678
• Molecular Formula: C24H25BrF2N4O2
• Molecular Weight: 519.39 g/mol
• Exact Mass: 518.11
• IUPAC Name: 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one
• SMILES: Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CN2CCNCC2)cc1
• InChI: InChI=1S/C24H25BrF2N4O2/c1-16-29-23(33-15-19-6-7-20(26)12-21(19)27)22(25)24(32)31(16)14-18-4-2-17(3-5-18)13-30-10-8-28-9-11-30/h2-7,12,28H,8-11,13-15H2,1H3
• InChIKey: ZHEJJZBBVCJZDM-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.39
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one?

The IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one (CID 21089678) is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one.

What is the SMILES notation for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one?

The canonical SMILES for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CN2CCNCC2)cc1.

What is the InChIKey of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one?

The InChIKey is ZHEJJZBBVCJZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrF2N4O2/c1-16-29-23(33-15-19-6-7-20(26)12-21(19)27)22(25)24(32)31(16)14-18-4-2-17(3-5-18)13-30-10-8-28-9-11-30/h2-7,12,28H,8-11,13-15H2,1H3.

What are the key properties of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one?

5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one has a molecular weight of 519.39 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 21089678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).