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

C20H16BrF2N3O4 — CID 21089258

IUPAC3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-hydroxybenzamide
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C(=O)NO)c1
InChIInChI=1S/C20H16BrF2N3O4/c1-11-24-19(30-10-14-5-6-15(22)8-16(14)23)17(21)20(28)26(11)9-12-3-2-4-13(7-12)18(27)25-29/h2-8,29H,9-10H2,1H3,(H,25,27)
InChIKeyNEWRKIKVQAFIFF-UHFFFAOYSA-N
MW480.27 g/mol
LogP3.34
Rot. Bonds6

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

3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 21089258) has the molecular formula C20H16BrF2N3O4 and a molecular weight of 480.27 g/mol. Its IUPAC name is 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-hydroxybenzamide
PubChem CID21089258
Molecular FormulaC20H16BrF2N3O4
Molecular Weight480.27 g/mol
Exact Mass479.03
IUPAC Name3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-hydroxybenzamide
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C(=O)NO)c1
InChIInChI=1S/C20H16BrF2N3O4/c1-11-24-19(30-10-14-5-6-15(22)8-16(14)23)17(21)20(28)26(11)9-12-3-2-4-13(7-12)18(27)25-29/h2-8,29H,9-10H2,1H3,(H,25,27)
InChIKeyNEWRKIKVQAFIFF-UHFFFAOYSA-N
XLogP3.34
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.27
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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]methyl]-N-hydroxybenzamide?
The IUPAC name of 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-hydroxybenzamide (CID 21089258) is 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-hydroxybenzamide?
The canonical SMILES for 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-hydroxybenzamide is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C(=O)NO)c1.
What is the InChIKey of 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-hydroxybenzamide?
The InChIKey is NEWRKIKVQAFIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF2N3O4/c1-11-24-19(30-10-14-5-6-15(22)8-16(14)23)17(21)20(28)26(11)9-12-3-2-4-13(7-12)18(27)25-29/h2-8,29H,9-10H2,1H3,(H,25,27).
What are the key properties of 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-hydroxybenzamide?
3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 480.27 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]-N-hydroxybenzamide is sourced from PubChem (CID 21089258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).