5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one

C15H7BrF9N3O — CID 172839290

IUPAC5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=Cn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C15H7BrF9N3O/c1-2-28-11(27-10(15(23,24)25)9(26)12(28)29)6-3-5(13(17,18)19)4-7(8(6)16)14(20,21)22/h2-4H,1,26H2
InChIKeyWOQXBBRQXNTSCE-UHFFFAOYSA-N
MW496.13 g/mol
LogP5.41
Rot. Bonds2

About 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one

5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 172839290) has the molecular formula C15H7BrF9N3O and a molecular weight of 496.13 g/mol. Its IUPAC name is 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID172839290
Molecular FormulaC15H7BrF9N3O
Molecular Weight496.13 g/mol
Exact Mass494.96
IUPAC Name5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=Cn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C15H7BrF9N3O/c1-2-28-11(27-10(15(23,24)25)9(26)12(28)29)6-3-5(13(17,18)19)4-7(8(6)16)14(20,21)22/h2-4H,1,26H2
InChIKeyWOQXBBRQXNTSCE-UHFFFAOYSA-N
XLogP5.41
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.13
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(4-bromophenyl)methyl-[2-(dimethylamino)ethyl]amino]propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 140036384
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-(4-bromo-2-fluorophenyl)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 161478552
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
5-Amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 172698065
5-Amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
CID 172723971
5-Amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one
CID 172749796
5-Amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one
CID 172763724
5-Amino-2-[4-bromo-2,5-bis(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 172765639

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one (CID 172839290) is 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one is C=Cn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)nc(C(F)(F)F)c(N)c1=O.
What is the InChIKey of 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is WOQXBBRQXNTSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrF9N3O/c1-2-28-11(27-10(15(23,24)25)9(26)12(28)29)6-3-5(13(17,18)19)4-7(8(6)16)14(20,21)22/h2-4H,1,26H2.
What are the key properties of 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 496.13 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 172839290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).