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

C19H17BrF9N3O — CID 172695125

IUPAC5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-hexyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCCCCCn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C19H17BrF9N3O/c1-2-3-4-5-6-32-15(31-14(19(27,28)29)13(30)16(32)33)10-7-9(17(21,22)23)8-11(12(10)20)18(24,25)26/h7-8H,2-6,30H2,1H3
InChIKeyCFGGLHQFHMKHMG-UHFFFAOYSA-N
MW554.25 g/mol
LogP6.89
Rot. Bonds6

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

5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-hexyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 172695125) has the molecular formula C19H17BrF9N3O and a molecular weight of 554.25 g/mol. Its IUPAC name is 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-hexyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-hexyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID172695125
Molecular FormulaC19H17BrF9N3O
Molecular Weight554.25 g/mol
Exact Mass553.04
IUPAC Name5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-hexyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCCCCCn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C19H17BrF9N3O/c1-2-3-4-5-6-32-15(31-14(19(27,28)29)13(30)16(32)33)10-7-9(17(21,22)23)8-11(12(10)20)18(24,25)26/h7-8H,2-6,30H2,1H3
InChIKeyCFGGLHQFHMKHMG-UHFFFAOYSA-N
XLogP6.89
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.25
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(4-bromophenyl)methyl-[2-(dimethylamino)ethyl]amino]propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 140036384
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-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
5-Amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 172788438
5-Amino-3-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 172797110

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-hexyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-hexyl-6-(trifluoromethyl)pyrimidin-4-one (CID 172695125) is 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-hexyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-hexyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-hexyl-6-(trifluoromethyl)pyrimidin-4-one is CCCCCCn1c(-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-hexyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is CFGGLHQFHMKHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF9N3O/c1-2-3-4-5-6-32-15(31-14(19(27,28)29)13(30)16(32)33)10-7-9(17(21,22)23)8-11(12(10)20)18(24,25)26/h7-8H,2-6,30H2,1H3.
What are the key properties of 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-hexyl-6-(trifluoromethyl)pyrimidin-4-one?
5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-hexyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 554.25 g/mol, XLogP of 6.89, 6 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-hexyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 172695125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).