4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]benzamide

C21H18BrF2N3O3 — CID 11605367

IUPAC4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]benzamide
SMILESCC(C)n1c(-c2ccc(C(N)=O)cc2)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C21H18BrF2N3O3/c1-11(2)27-19(13-5-3-12(4-6-13)18(25)28)26-20(17(22)21(27)29)30-10-14-7-8-15(23)9-16(14)24/h3-9,11H,10H2,1-2H3,(H2,25,28)
InChIKeySGRUMBUUODMHDX-UHFFFAOYSA-N
MW478.29 g/mol
LogP4.21
Rot. Bonds6

About 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]benzamide

4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]benzamide (PubChem CID 11605367) has the molecular formula C21H18BrF2N3O3 and a molecular weight of 478.29 g/mol. Its IUPAC name is 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]benzamide
PubChem CID11605367
Molecular FormulaC21H18BrF2N3O3
Molecular Weight478.29 g/mol
Exact Mass477.05
IUPAC Name4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]benzamide
SMILESCC(C)n1c(-c2ccc(C(N)=O)cc2)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C21H18BrF2N3O3/c1-11(2)27-19(13-5-3-12(4-6-13)18(25)28)26-20(17(22)21(27)29)30-10-14-7-8-15(23)9-16(14)24/h3-9,11H,10H2,1-2H3,(H2,25,28)
InChIKeySGRUMBUUODMHDX-UHFFFAOYSA-N
XLogP4.21
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.29
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]benzamide?
The IUPAC name of 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]benzamide (CID 11605367) is 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]benzamide.
What is the SMILES notation for 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]benzamide?
The canonical SMILES for 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]benzamide is CC(C)n1c(-c2ccc(C(N)=O)cc2)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]benzamide?
The InChIKey is SGRUMBUUODMHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF2N3O3/c1-11(2)27-19(13-5-3-12(4-6-13)18(25)28)26-20(17(22)21(27)29)30-10-14-7-8-15(23)9-16(14)24/h3-9,11H,10H2,1-2H3,(H2,25,28).
What are the key properties of 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]benzamide?
4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]benzamide has a molecular weight of 478.29 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]benzamide is sourced from PubChem (CID 11605367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).