5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-piperazin-1-yl-3-propan-2-ylpyrimidin-4-one

C18H21BrF2N4O2 — CID 69353230

IUPAC5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-piperazin-1-yl-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(N2CCNCC2)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C18H21BrF2N4O2/c1-11(2)25-17(26)15(19)16(23-18(25)24-7-5-22-6-8-24)27-10-12-3-4-13(20)9-14(12)21/h3-4,9,11,22H,5-8,10H2,1-2H3
InChIKeyNOJVFMRBSDDDMO-UHFFFAOYSA-N
MW443.29 g/mol
LogP2.85
Rot. Bonds5

About 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-piperazin-1-yl-3-propan-2-ylpyrimidin-4-one

5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-piperazin-1-yl-3-propan-2-ylpyrimidin-4-one (PubChem CID 69353230) has the molecular formula C18H21BrF2N4O2 and a molecular weight of 443.29 g/mol. Its IUPAC name is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-piperazin-1-yl-3-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-piperazin-1-yl-3-propan-2-ylpyrimidin-4-one
PubChem CID69353230
Molecular FormulaC18H21BrF2N4O2
Molecular Weight443.29 g/mol
Exact Mass442.08
IUPAC Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-piperazin-1-yl-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(N2CCNCC2)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C18H21BrF2N4O2/c1-11(2)25-17(26)15(19)16(23-18(25)24-7-5-22-6-8-24)27-10-12-3-4-13(20)9-14(12)21/h3-4,9,11,22H,5-8,10H2,1-2H3
InChIKeyNOJVFMRBSDDDMO-UHFFFAOYSA-N
XLogP2.85
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-piperazin-1-yl-3-propan-2-ylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-piperazin-1-yl-3-propan-2-ylpyrimidin-4-one (CID 69353230) is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-piperazin-1-yl-3-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-piperazin-1-yl-3-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-piperazin-1-yl-3-propan-2-ylpyrimidin-4-one is CC(C)n1c(N2CCNCC2)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-piperazin-1-yl-3-propan-2-ylpyrimidin-4-one?
The InChIKey is NOJVFMRBSDDDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrF2N4O2/c1-11(2)25-17(26)15(19)16(23-18(25)24-7-5-22-6-8-24)27-10-12-3-4-13(20)9-14(12)21/h3-4,9,11,22H,5-8,10H2,1-2H3.
What are the key properties of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-piperazin-1-yl-3-propan-2-ylpyrimidin-4-one?
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-piperazin-1-yl-3-propan-2-ylpyrimidin-4-one has a molecular weight of 443.29 g/mol, XLogP of 2.85, 5 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-piperazin-1-yl-3-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 69353230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).