5-amino-2-(4-bromo-2-fluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one

C13H8BrF4N3O — CID 161478552

IUPAC5-amino-2-(4-bromo-2-fluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=Cn1c(-c2ccc(Br)cc2F)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C13H8BrF4N3O/c1-2-21-11(7-4-3-6(14)5-8(7)15)20-10(13(16,17)18)9(19)12(21)22/h2-5H,1,19H2
InChIKeyWEAUPVXXUFZFDJ-UHFFFAOYSA-N
MW378.12 g/mol
LogP3.51
Rot. Bonds2

About 5-amino-2-(4-bromo-2-fluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one

5-amino-2-(4-bromo-2-fluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 161478552) has the molecular formula C13H8BrF4N3O and a molecular weight of 378.12 g/mol. Its IUPAC name is 5-amino-2-(4-bromo-2-fluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-2-(4-bromo-2-fluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID161478552
Molecular FormulaC13H8BrF4N3O
Molecular Weight378.12 g/mol
Exact Mass376.98
IUPAC Name5-amino-2-(4-bromo-2-fluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=Cn1c(-c2ccc(Br)cc2F)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C13H8BrF4N3O/c1-2-21-11(7-4-3-6(14)5-8(7)15)20-10(13(16,17)18)9(19)12(21)22/h2-5H,1,19H2
InChIKeyWEAUPVXXUFZFDJ-UHFFFAOYSA-N
XLogP3.51
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.12
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4Z)-2-(4-Bromophenyl)-4-[(2-fluorophenyl)methylidene]-4,5-dihydro-1H-imidazol-5-one
CID 135443017
(5E)-2-(4-bromophenyl)-5-[(2-fluorophenyl)methylidene]-1H-imidazol-4-one
CID 135421638
2-Amino-4-(4-bromophenyl)-8-(trifluoromethyl)-3,4-dihydro-6H-pyrimido[1,2-a]-1,3,5-triazine-6-one
CID 136655897
2-(4-Bromo-2-fluorophenyl)-3,4-dihydropyrimidin-4-one
CID 90403572
2-[1-[(4-bromophenyl)methyl-[2-(dimethylamino)ethyl]amino]propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 140036384
4-(4-bromophenyl)-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
CID 141520862
5-Amino-3-ethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 142150682
5-Amino-2-(3,5-difluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 159885806
5-Amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 161412465
5-Amino-2-[2,6-dibromo-3,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 161527387
5-Amino-2-(3-bromo-2,4-difluorophenyl)-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 161643233
5-Amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-hexyl-6-(trifluoromethyl)pyrimidin-4-one
CID 172695125

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-bromo-2-fluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-2-(4-bromo-2-fluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one (CID 161478552) is 5-amino-2-(4-bromo-2-fluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-2-(4-bromo-2-fluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-2-(4-bromo-2-fluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one is C=Cn1c(-c2ccc(Br)cc2F)nc(C(F)(F)F)c(N)c1=O.
What is the InChIKey of 5-amino-2-(4-bromo-2-fluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is WEAUPVXXUFZFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF4N3O/c1-2-21-11(7-4-3-6(14)5-8(7)15)20-10(13(16,17)18)9(19)12(21)22/h2-5H,1,19H2.
What are the key properties of 5-amino-2-(4-bromo-2-fluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
5-amino-2-(4-bromo-2-fluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 378.12 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-bromo-2-fluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 161478552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).