5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpyrimidin-4-one

C24H22BrF3N4O3 — CID 21089737

IUPAC5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cc(C(=O)N2CCN(C)CC2)ccc1F
InChIInChI=1S/C24H22BrF3N4O3/c1-14-29-22(35-13-16-3-5-17(26)12-19(16)28)21(25)24(34)32(14)20-11-15(4-6-18(20)27)23(33)31-9-7-30(2)8-10-31/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeySDXXTBUWNJVUPC-UHFFFAOYSA-N
MW551.36 g/mol
LogP3.69
Rot. Bonds5

About 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpyrimidin-4-one

5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpyrimidin-4-one (PubChem CID 21089737) has the molecular formula C24H22BrF3N4O3 and a molecular weight of 551.36 g/mol. Its IUPAC name is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpyrimidin-4-one
PubChem CID21089737
Molecular FormulaC24H22BrF3N4O3
Molecular Weight551.36 g/mol
Exact Mass550.08
IUPAC Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cc(C(=O)N2CCN(C)CC2)ccc1F
InChIInChI=1S/C24H22BrF3N4O3/c1-14-29-22(35-13-16-3-5-17(26)12-19(16)28)21(25)24(34)32(14)20-11-15(4-6-18(20)27)23(33)31-9-7-30(2)8-10-31/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeySDXXTBUWNJVUPC-UHFFFAOYSA-N
XLogP3.69
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.36
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-amino-2-fluorophenyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;hydrochloride
CID 21089222
4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
CID 21089405
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidin-4-one
CID 21089673
N-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide
CID 21088987
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(E)-2-hydroxyprop-1-enyl]-4-methylbenzamide
CID 142947559
5-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylpyrimidine-2-carboxamide
CID 21089627
2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-1-N,1-N,4-N-trimethylbenzene-1,4-dicarboxamide
CID 68677294
3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyridin-2-one
CID 22050971
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-methylbenzamide
CID 21089272
3-[3,5-bis(2-hydroxypropan-2-yl)phenyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089160
[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methylcarbamic acid
CID 21089249
N-[[4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]methyl]morpholine-4-carboxamide
CID 21090282

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpyrimidin-4-one (CID 21089737) is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpyrimidin-4-one is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cc(C(=O)N2CCN(C)CC2)ccc1F.
What is the InChIKey of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpyrimidin-4-one?
The InChIKey is SDXXTBUWNJVUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF3N4O3/c1-14-29-22(35-13-16-3-5-17(26)12-19(16)28)21(25)24(34)32(14)20-11-15(4-6-18(20)27)23(33)31-9-7-30(2)8-10-31/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpyrimidin-4-one?
5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpyrimidin-4-one has a molecular weight of 551.36 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).