3-[4-bromo-2-fluoro-5-[(3E)-3-methoxyiminobutan-2-yl]oxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C17H16BrF4N3O4 — CID 10928953

IUPAC3-[4-bromo-2-fluoro-5-[(3E)-3-methoxyiminobutan-2-yl]oxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCO/N=C(\C)C(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C17H16BrF4N3O4/c1-8(23-28-4)9(2)29-13-6-12(11(19)5-10(13)18)25-15(26)7-14(17(20,21)22)24(3)16(25)27/h5-7,9H,1-4H3/b23-8+
InChIKeySJHXZRIGLBLUOY-LIMNOBDPSA-N
MW482.23 g/mol
LogP3.25
Rot. Bonds5

About 3-[4-bromo-2-fluoro-5-[(3E)-3-methoxyiminobutan-2-yl]oxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[4-bromo-2-fluoro-5-[(3E)-3-methoxyiminobutan-2-yl]oxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 10928953) has the molecular formula C17H16BrF4N3O4 and a molecular weight of 482.23 g/mol. Its IUPAC name is 3-[4-bromo-2-fluoro-5-[(3E)-3-methoxyiminobutan-2-yl]oxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-bromo-2-fluoro-5-[(3E)-3-methoxyiminobutan-2-yl]oxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID10928953
Molecular FormulaC17H16BrF4N3O4
Molecular Weight482.23 g/mol
Exact Mass481.03
IUPAC Name3-[4-bromo-2-fluoro-5-[(3E)-3-methoxyiminobutan-2-yl]oxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCO/N=C(\C)C(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C17H16BrF4N3O4/c1-8(23-28-4)9(2)29-13-6-12(11(19)5-10(13)18)25-15(26)7-14(17(20,21)22)24(3)16(25)27/h5-7,9H,1-4H3/b23-8+
InChIKeySJHXZRIGLBLUOY-LIMNOBDPSA-N
XLogP3.25
TPSA74.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.23
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-Bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 10972469
3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 10983018
3-(4-Bromo-5-ethoxy-2-fluorophenyl)-1-methyl-6-trifluoromethyl-2,4(1h,3h)-pyrimidinedione
CID 11080112
3-(4-Bromo-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione
CID 14370842
3-(4-Bromo-5-butoxy-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17770274
Methyl 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate
CID 17812335
5-Fluoro-2-(3-methoxyphenoxy)-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]bromobenzene
CID 18759297
1-Amino-3-[4-bromo-2-fluoro-5-(2-fluoroethoxy)phenyl]-6-trifluoromethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 19103940
3-[4-Bromo-2-fluoro-5-(2-fluoroethoxy)phenyl]-6-trifluoromethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 19103944
3-(4-bromo-2-fluoro-5-isopropoxyphenyl)-6-trifluoromethyl-2,4(1H,3H)-pyrimidinedione
CID 20025935
3-[4-Bromo-2-fluoro-5-[(propan-2-ylideneamino)oxymethoxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20025965
3-[4-Bromo-2-fluoro-5-(2-methylpropoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20026084

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-fluoro-5-[(3E)-3-methoxyiminobutan-2-yl]oxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-bromo-2-fluoro-5-[(3E)-3-methoxyiminobutan-2-yl]oxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 10928953) is 3-[4-bromo-2-fluoro-5-[(3E)-3-methoxyiminobutan-2-yl]oxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-bromo-2-fluoro-5-[(3E)-3-methoxyiminobutan-2-yl]oxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-bromo-2-fluoro-5-[(3E)-3-methoxyiminobutan-2-yl]oxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CO/N=C(\C)C(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br.
What is the InChIKey of 3-[4-bromo-2-fluoro-5-[(3E)-3-methoxyiminobutan-2-yl]oxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is SJHXZRIGLBLUOY-LIMNOBDPSA-N. The full InChI is InChI=1S/C17H16BrF4N3O4/c1-8(23-28-4)9(2)29-13-6-12(11(19)5-10(13)18)25-15(26)7-14(17(20,21)22)24(3)16(25)27/h5-7,9H,1-4H3/b23-8+.
What are the key properties of 3-[4-bromo-2-fluoro-5-[(3E)-3-methoxyiminobutan-2-yl]oxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-bromo-2-fluoro-5-[(3E)-3-methoxyiminobutan-2-yl]oxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 482.23 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-fluoro-5-[(3E)-3-methoxyiminobutan-2-yl]oxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 10928953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).