N-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide

C22H19BrF2N4O4 — CID 21088987

IUPACN-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(N)=O)cc1-n1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C22H19BrF2N4O4/c1-11-3-4-13(20(31)27-9-18(26)30)7-17(11)29-12(2)28-21(19(23)22(29)32)33-10-14-5-6-15(24)8-16(14)25/h3-8H,9-10H2,1-2H3,(H2,26,30)(H,27,31)
InChIKeyFCEMAJINCVJBRW-UHFFFAOYSA-N
MW521.32 g/mol
LogP2.68
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide

N-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide (PubChem CID 21088987) has the molecular formula C22H19BrF2N4O4 and a molecular weight of 521.32 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide
PubChem CID21088987
Molecular FormulaC22H19BrF2N4O4
Molecular Weight521.32 g/mol
Exact Mass520.06
IUPAC NameN-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(N)=O)cc1-n1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C22H19BrF2N4O4/c1-11-3-4-13(20(31)27-9-18(26)30)7-17(11)29-12(2)28-21(19(23)22(29)32)33-10-14-5-6-15(24)8-16(14)25/h3-8H,9-10H2,1-2H3,(H2,26,30)(H,27,31)
InChIKeyFCEMAJINCVJBRW-UHFFFAOYSA-N
XLogP2.68
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
3-[2-(acetamidomethyl)-5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide
CID 21089149
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-6-oxopyrimidin-1-yl]-4-methylbenzamide
CID 21089229
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
4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
CID 21089405
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-methylbenzamide
CID 21089272
5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpyrimidin-4-one
CID 21089737
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]-6-oxopyrimidin-1-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzamide
CID 58806154

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide (CID 21088987) is N-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)NCC(N)=O)cc1-n1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide?
The InChIKey is FCEMAJINCVJBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF2N4O4/c1-11-3-4-13(20(31)27-9-18(26)30)7-17(11)29-12(2)28-21(19(23)22(29)32)33-10-14-5-6-15(24)8-16(14)25/h3-8H,9-10H2,1-2H3,(H2,26,30)(H,27,31).
What are the key properties of N-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide?
N-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide has a molecular weight of 521.32 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide is sourced from PubChem (CID 21088987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).