2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-1-N,1-N,4-N-trimethylbenzene-1,4-dicarboxamide

C23H21BrF2N4O4 — CID 68677294

IUPAC2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-1-N,1-N,4-N-trimethylbenzene-1,4-dicarboxamide
SMILESCNC(=O)c1ccc(C(=O)N(C)C)c(-n2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C23H21BrF2N4O4/c1-12-28-21(34-11-14-5-7-15(25)10-17(14)26)19(24)23(33)30(12)18-9-13(20(31)27-2)6-8-16(18)22(32)29(3)4/h5-10H,11H2,1-4H3,(H,27,31)
InChIKeyRVPTWTCEGZGUQO-UHFFFAOYSA-N
MW535.35 g/mol
LogP3.22
Rot. Bonds6

About 2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-1-N,1-N,4-N-trimethylbenzene-1,4-dicarboxamide

2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-1-N,1-N,4-N-trimethylbenzene-1,4-dicarboxamide (PubChem CID 68677294) has the molecular formula C23H21BrF2N4O4 and a molecular weight of 535.35 g/mol. Its IUPAC name is 2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-1-N,1-N,4-N-trimethylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-1-N,1-N,4-N-trimethylbenzene-1,4-dicarboxamide
PubChem CID68677294
Molecular FormulaC23H21BrF2N4O4
Molecular Weight535.35 g/mol
Exact Mass534.07
IUPAC Name2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-1-N,1-N,4-N-trimethylbenzene-1,4-dicarboxamide
SMILESCNC(=O)c1ccc(C(=O)N(C)C)c(-n2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C23H21BrF2N4O4/c1-12-28-21(34-11-14-5-7-15(25)10-17(14)26)19(24)23(33)30(12)18-9-13(20(31)27-2)6-8-16(18)22(32)29(3)4/h5-10H,11H2,1-4H3,(H,27,31)
InChIKeyRVPTWTCEGZGUQO-UHFFFAOYSA-N
XLogP3.22
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
CID 21089405
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-methylbenzamide
CID 21089272
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
N-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide
CID 21088987
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-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]methyl]-N-methylbenzamide
CID 21089260
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
2-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-(methylcarbamoyl)benzoic acid
CID 22050889
2-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-N-methylbenzene-1,4-dicarboxamide
CID 21035300
5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpyrimidin-4-one
CID 21089737
5-bromo-3-(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089575

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-1-N,1-N,4-N-trimethylbenzene-1,4-dicarboxamide?
The IUPAC name of 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) is 2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-1-N,1-N,4-N-trimethylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-1-N,1-N,4-N-trimethylbenzene-1,4-dicarboxamide?
The canonical SMILES for 2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-1-N,1-N,4-N-trimethylbenzene-1,4-dicarboxamide is CNC(=O)c1ccc(C(=O)N(C)C)c(-n2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)c1.
What is the InChIKey of 2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-1-N,1-N,4-N-trimethylbenzene-1,4-dicarboxamide?
The InChIKey is RVPTWTCEGZGUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrF2N4O4/c1-12-28-21(34-11-14-5-7-15(25)10-17(14)26)19(24)23(33)30(12)18-9-13(20(31)27-2)6-8-16(18)22(32)29(3)4/h5-10H,11H2,1-4H3,(H,27,31).
What are the key properties of 2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-1-N,1-N,4-N-trimethylbenzene-1,4-dicarboxamide?
2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-1-N,1-N,4-N-trimethylbenzene-1,4-dicarboxamide has a molecular weight of 535.35 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-1-N,1-N,4-N-trimethylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 68677294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).