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

C20H16BrF2N3O3 — CID 21088986

IUPAC3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1-n1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C20H16BrF2N3O3/c1-10-3-4-12(18(24)27)7-16(10)26-11(2)25-19(17(21)20(26)28)29-9-13-5-6-14(22)8-15(13)23/h3-8H,9H2,1-2H3,(H2,24,27)
InChIKeyQMKOVBVJHYMLLL-UHFFFAOYSA-N
MW464.27 g/mol
LogP3.57
Rot. Bonds5

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

3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide (PubChem CID 21088986) 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]-4-methylbenzamide.

Molecular Properties

Compound Name3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide
PubChem CID21088986
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]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1-n1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C20H16BrF2N3O3/c1-10-3-4-12(18(24)27)7-16(10)26-11(2)25-19(17(21)20(26)28)29-9-13-5-6-14(22)8-15(13)23/h3-8H,9H2,1-2H3,(H2,24,27)
InChIKeyQMKOVBVJHYMLLL-UHFFFAOYSA-N
XLogP3.57
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.27
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide?
The IUPAC name of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide (CID 21088986) is 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide.
What is the SMILES notation for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide?
The canonical SMILES for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide is Cc1ccc(C(N)=O)cc1-n1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide?
The InChIKey is QMKOVBVJHYMLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF2N3O3/c1-10-3-4-12(18(24)27)7-16(10)26-11(2)25-19(17(21)20(26)28)29-9-13-5-6-14(22)8-15(13)23/h3-8H,9H2,1-2H3,(H2,24,27).
What are the key properties of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide?
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide has a molecular weight of 464.27 g/mol, XLogP of 3.57, 5 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]-4-methylbenzamide is sourced from PubChem (CID 21088986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).