3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-6-oxopyrimidin-1-yl]-4-methylbenzamide

C20H16BrF2N3O4 — CID 21089229

IUPAC3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-6-oxopyrimidin-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1-n1c(CO)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C20H16BrF2N3O4/c1-10-2-3-11(18(24)28)6-15(10)26-16(8-27)25-19(17(21)20(26)29)30-9-12-4-5-13(22)7-14(12)23/h2-7,27H,8-9H2,1H3,(H2,24,28)
InChIKeyJXTLVJJIAUDGQR-UHFFFAOYSA-N
MW480.27 g/mol
LogP2.75
Rot. Bonds6

About 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-6-oxopyrimidin-1-yl]-4-methylbenzamide

3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-6-oxopyrimidin-1-yl]-4-methylbenzamide (PubChem CID 21089229) has the molecular formula C20H16BrF2N3O4 and a molecular weight of 480.27 g/mol. Its IUPAC name is 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-6-oxopyrimidin-1-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-6-oxopyrimidin-1-yl]-4-methylbenzamide
PubChem CID21089229
Molecular FormulaC20H16BrF2N3O4
Molecular Weight480.27 g/mol
Exact Mass479.03
IUPAC Name3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-6-oxopyrimidin-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1-n1c(CO)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C20H16BrF2N3O4/c1-10-2-3-11(18(24)28)6-15(10)26-16(8-27)25-19(17(21)20(26)29)30-9-12-4-5-13(22)7-14(12)23/h2-7,27H,8-9H2,1H3,(H2,24,28)
InChIKeyJXTLVJJIAUDGQR-UHFFFAOYSA-N
XLogP2.75
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.27
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(acetamidomethyl)-5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide
CID 21089149
N-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide
CID 21088987
N-(3-amino-2-methoxy-3-oxopropyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide
CID 69462103
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
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)-2-hydroxy-4-oxobutyl]-4-methylbenzamide
CID 16718137
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]-3-[2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpyrimidin-4-one
CID 21089737
methyl N-[[2-[[3-bromo-1-(5-carbamoyl-2-methylphenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]carbamate
CID 21035363
3-(5-amino-2-fluorophenyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;hydrochloride
CID 21089222
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-methylbenzamide
CID 21089272
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

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-6-oxopyrimidin-1-yl]-4-methylbenzamide?
The IUPAC name of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-6-oxopyrimidin-1-yl]-4-methylbenzamide (CID 21089229) is 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-6-oxopyrimidin-1-yl]-4-methylbenzamide.
What is the SMILES notation for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-6-oxopyrimidin-1-yl]-4-methylbenzamide?
The canonical SMILES for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-6-oxopyrimidin-1-yl]-4-methylbenzamide is Cc1ccc(C(N)=O)cc1-n1c(CO)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-6-oxopyrimidin-1-yl]-4-methylbenzamide?
The InChIKey is JXTLVJJIAUDGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF2N3O4/c1-10-2-3-11(18(24)28)6-15(10)26-16(8-27)25-19(17(21)20(26)29)30-9-12-4-5-13(22)7-14(12)23/h2-7,27H,8-9H2,1H3,(H2,24,28).
What are the key properties of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-6-oxopyrimidin-1-yl]-4-methylbenzamide?
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-6-oxopyrimidin-1-yl]-4-methylbenzamide has a molecular weight of 480.27 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-6-oxopyrimidin-1-yl]-4-methylbenzamide is sourced from PubChem (CID 21089229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).