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

C25H24BrF2N3O3 — CID 21089681

IUPAC5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C25H24BrF2N3O3/c1-16-29-23(34-15-19-9-10-20(27)13-21(19)28)22(26)25(33)31(16)14-17-5-7-18(8-6-17)24(32)30-11-3-2-4-12-30/h5-10,13H,2-4,11-12,14-15H2,1H3
InChIKeyZJNRBEDUYDYFOQ-UHFFFAOYSA-N
MW532.39 g/mol
LogP4.85
Rot. Bonds6

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

5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrimidin-4-one (PubChem CID 21089681) has the molecular formula C25H24BrF2N3O3 and a molecular weight of 532.39 g/mol. Its IUPAC name is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrimidin-4-one
PubChem CID21089681
Molecular FormulaC25H24BrF2N3O3
Molecular Weight532.39 g/mol
Exact Mass531.10
IUPAC Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C25H24BrF2N3O3/c1-16-29-23(34-15-19-9-10-20(27)13-21(19)28)22(26)25(33)31(16)14-17-5-7-18(8-6-17)24(32)30-11-3-2-4-12-30/h5-10,13H,2-4,11-12,14-15H2,1H3
InChIKeyZJNRBEDUYDYFOQ-UHFFFAOYSA-N
XLogP4.85
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.39
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-((3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)benzamide
CID 11305782
4-((3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)-N,N-dimethylbenzamide
CID 22050449
3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-1-(4-(2-(methylimino)acetyl)benzyl)pyridin-2(1H)-one
CID 46882356
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-3-(1-methylethyl)-2-phenyl-4(3H)-pyrimidinone
CID 11532159
4-[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]benzamide
CID 11605367
2-[[4-(4-Fluorobenzoyl)phenyl]methoxy]-3-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 18918929
3,6-Dimethyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 18919152
3-Methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 18919206
4-{[4-[(2,4-difluorobenzyl)oxy]-2-methyl-6-oxopyrimidin-1(6H)-yl]methyl}benzoic acid
CID 21089015
4-{[5-bromo-4-[(2,4-difluorobenzyl)oxy]-2-methyl-6-oxopyrimidin-1(6H)-yl]methyl}-N-methylbenzamide
CID 21089016
2-[2-[[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetamide
CID 21089063
2-[3-[[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetamide
CID 21089065

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrimidin-4-one (CID 21089681) is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrimidin-4-one is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C(=O)N2CCCCC2)cc1.
What is the InChIKey of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrimidin-4-one?
The InChIKey is ZJNRBEDUYDYFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrF2N3O3/c1-16-29-23(34-15-19-9-10-20(27)13-21(19)28)22(26)25(33)31(16)14-17-5-7-18(8-6-17)24(32)30-11-3-2-4-12-30/h5-10,13H,2-4,11-12,14-15H2,1H3.
What are the key properties of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrimidin-4-one?
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrimidin-4-one has a molecular weight of 532.39 g/mol, XLogP of 4.85, 6 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-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 21089681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).