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

C20H16BrF2N3O3 — CID 21089252

IUPAC3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C(N)=O)c1
InChIInChI=1S/C20H16BrF2N3O3/c1-11-25-19(29-10-14-5-6-15(22)8-16(14)23)17(21)20(28)26(11)9-12-3-2-4-13(7-12)18(24)27/h2-8H,9-10H2,1H3,(H2,24,27)
InChIKeyNTAKVUUGZJWPIV-UHFFFAOYSA-N
MW464.27 g/mol
LogP3.32
Rot. Bonds6

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

3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide (PubChem CID 21089252) has the molecular formula C20H16BrF2N3O3 and a molecular weight of 464.27 g/mol. Its IUPAC name is 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide
PubChem CID21089252
Molecular FormulaC20H16BrF2N3O3
Molecular Weight464.27 g/mol
Exact Mass463.03
IUPAC Name3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C(N)=O)c1
InChIInChI=1S/C20H16BrF2N3O3/c1-11-25-19(29-10-14-5-6-15(22)8-16(14)23)17(21)20(28)26(11)9-12-3-2-4-13(7-12)18(24)27/h2-8H,9-10H2,1H3,(H2,24,27)
InChIKeyNTAKVUUGZJWPIV-UHFFFAOYSA-N
XLogP3.32
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.27
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-((3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)benzamide
CID 11431185
3-((3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)-N,N-dimethylbenzamide
CID 22050440
3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-1-(3-(2-(methylimino)acetyl)benzyl)pyridin-2(1H)-one
CID 46882355
3-[3-Bromo-4-(2,4-difluorobenzyloxy)-2-oxo-2H-pyridin-1-ylmethyl]benzamide
CID 11201740
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-3-(1-methylethyl)-2-phenyl-4(3H)-pyrimidinone
CID 11532159
4-[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]benzamide
CID 11605367
4-{[4-[(2,4-difluorobenzyl)oxy]-2-methyl-6-oxopyrimidin-1(6H)-yl]methyl}benzoic acid
CID 21089015
4-{[5-bromo-4-[(2,4-difluorobenzyl)oxy]-2-methyl-6-oxopyrimidin-1(6H)-yl]methyl}-N-methylbenzamide
CID 21089016
2-[2-[[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetamide
CID 21089063
2-[3-[[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetamide
CID 21089065
2-[[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide
CID 21089086
3-[[2-(Aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089151

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide?
The IUPAC name of 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide (CID 21089252) is 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide?
The canonical SMILES for 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide?
The InChIKey is NTAKVUUGZJWPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF2N3O3/c1-11-25-19(29-10-14-5-6-15(22)8-16(14)23)17(21)20(28)26(11)9-12-3-2-4-13(7-12)18(24)27/h2-8H,9-10H2,1H3,(H2,24,27).
What are the key properties of 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide?
3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide has a molecular weight of 464.27 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide is sourced from PubChem (CID 21089252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).