N-[[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methyl]carbamate

C20H15BrF2N3O4- — CID 21089248

IUPACN-[[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methyl]carbamate
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cccc(CNC(=O)[O-])c1
InChIInChI=1S/C20H16BrF2N3O4/c1-11-25-18(30-10-13-5-6-14(22)8-16(13)23)17(21)19(27)26(11)15-4-2-3-12(7-15)9-24-20(28)29/h2-8,24H,9-10H2,1H3,(H,28,29)/p-1
InChIKeyYKNIVYXYWDEHBF-UHFFFAOYSA-M
MW479.26 g/mol
LogP2.59
Rot. Bonds6

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

N-[[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methyl]carbamate (PubChem CID 21089248) has the molecular formula C20H15BrF2N3O4- and a molecular weight of 479.26 g/mol. Its IUPAC name is N-[[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound NameN-[[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methyl]carbamate
PubChem CID21089248
Molecular FormulaC20H15BrF2N3O4-
Molecular Weight479.26 g/mol
Exact Mass478.02
IUPAC NameN-[[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methyl]carbamate
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cccc(CNC(=O)[O-])c1
InChIInChI=1S/C20H16BrF2N3O4/c1-11-25-18(30-10-13-5-6-14(22)8-16(13)23)17(21)19(27)26(11)15-4-2-3-12(7-15)9-24-20(28)29/h2-8,24H,9-10H2,1H3,(H,28,29)/p-1
InChIKeyYKNIVYXYWDEHBF-UHFFFAOYSA-M
XLogP2.59
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.26
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methylcarbamic acid
CID 21089249
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-methylbenzamide
CID 21089272
5-bromo-3-(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089575
3-[3,5-bis(2-hydroxypropan-2-yl)phenyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089160
3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[3-(hydroxymethyl)phenyl]-6-methylpyridin-2-one
CID 22051017
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]methyl]-N-methylbenzamide
CID 21089260
N-(2-aminoethyl)-3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide
CID 21090237
5-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylpyrimidine-2-carboxamide
CID 21089627
3-(5-amino-2-fluorophenyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;hydrochloride
CID 21089222
N-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide
CID 21088987
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 N-[[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methyl]carbamate?
The IUPAC name of N-[[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methyl]carbamate (CID 21089248) is N-[[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for N-[[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for N-[[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methyl]carbamate is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cccc(CNC(=O)[O-])c1.
What is the InChIKey of N-[[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methyl]carbamate?
The InChIKey is YKNIVYXYWDEHBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16BrF2N3O4/c1-11-25-18(30-10-13-5-6-14(22)8-16(13)23)17(21)19(27)26(11)15-4-2-3-12(7-15)9-24-20(28)29/h2-8,24H,9-10H2,1H3,(H,28,29)/p-1.
What are the key properties of N-[[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methyl]carbamate?
N-[[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methyl]carbamate has a molecular weight of 479.26 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 21089248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).