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

C25H26BrF2N3O2 — CID 21089664

IUPAC5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C25H26BrF2N3O2/c1-17-29-24(33-16-20-8-9-21(27)13-22(20)28)23(26)25(32)31(17)15-19-7-5-6-18(12-19)14-30-10-3-2-4-11-30/h5-9,12-13H,2-4,10-11,14-16H2,1H3
InChIKeyGWUFERCUIHXART-UHFFFAOYSA-N
MW518.40 g/mol
LogP5.21
Rot. Bonds7

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

5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one (PubChem CID 21089664) has the molecular formula C25H26BrF2N3O2 and a molecular weight of 518.40 g/mol. Its IUPAC name is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one
PubChem CID21089664
Molecular FormulaC25H26BrF2N3O2
Molecular Weight518.40 g/mol
Exact Mass517.12
IUPAC Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C25H26BrF2N3O2/c1-17-29-24(33-16-20-8-9-21(27)13-22(20)28)23(26)25(32)31(17)15-19-7-5-6-18(12-19)14-30-10-3-2-4-11-30/h5-9,12-13H,2-4,10-11,14-16H2,1H3
InChIKeyGWUFERCUIHXART-UHFFFAOYSA-N
XLogP5.21
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.40
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one (CID 21089664) is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(CN2CCCCC2)c1.
What is the InChIKey of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one?
The InChIKey is GWUFERCUIHXART-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrF2N3O2/c1-17-29-24(33-16-20-8-9-21(27)13-22(20)28)23(26)25(32)31(17)15-19-7-5-6-18(12-19)14-30-10-3-2-4-11-30/h5-9,12-13H,2-4,10-11,14-16H2,1H3.
What are the key properties of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one?
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one has a molecular weight of 518.40 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 21089664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).