1-[3-bromo-4-[ethyl-[4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]phenyl]ethanone

C22H19BrF3N3O — CID 15490820

IUPAC1-[3-bromo-4-[ethyl-[4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCCN(c1nc(C)cc(-c2ccccc2C(F)(F)F)n1)c1ccc(C(C)=O)cc1Br
InChIInChI=1S/C22H19BrF3N3O/c1-4-29(20-10-9-15(14(3)30)12-18(20)23)21-27-13(2)11-19(28-21)16-7-5-6-8-17(16)22(24,25)26/h5-12H,4H2,1-3H3
InChIKeyUNYKCLXPBPYASU-UHFFFAOYSA-N
MW478.31 g/mol
LogP6.59
Rot. Bonds5

About 1-[3-bromo-4-[ethyl-[4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]phenyl]ethanone

1-[3-bromo-4-[ethyl-[4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]phenyl]ethanone (PubChem CID 15490820) has the molecular formula C22H19BrF3N3O and a molecular weight of 478.31 g/mol. Its IUPAC name is 1-[3-bromo-4-[ethyl-[4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-[ethyl-[4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]phenyl]ethanone
PubChem CID15490820
Molecular FormulaC22H19BrF3N3O
Molecular Weight478.31 g/mol
Exact Mass477.07
IUPAC Name1-[3-bromo-4-[ethyl-[4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCCN(c1nc(C)cc(-c2ccccc2C(F)(F)F)n1)c1ccc(C(C)=O)cc1Br
InChIInChI=1S/C22H19BrF3N3O/c1-4-29(20-10-9-15(14(3)30)12-18(20)23)21-27-13(2)11-19(28-21)16-7-5-6-8-17(16)22(24,25)26/h5-12H,4H2,1-3H3
InChIKeyUNYKCLXPBPYASU-UHFFFAOYSA-N
XLogP6.59
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.31
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[ethyl-[4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-[ethyl-[4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]phenyl]ethanone (CID 15490820) is 1-[3-bromo-4-[ethyl-[4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-[ethyl-[4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-[ethyl-[4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]phenyl]ethanone is CCN(c1nc(C)cc(-c2ccccc2C(F)(F)F)n1)c1ccc(C(C)=O)cc1Br.
What is the InChIKey of 1-[3-bromo-4-[ethyl-[4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]phenyl]ethanone?
The InChIKey is UNYKCLXPBPYASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF3N3O/c1-4-29(20-10-9-15(14(3)30)12-18(20)23)21-27-13(2)11-19(28-21)16-7-5-6-8-17(16)22(24,25)26/h5-12H,4H2,1-3H3.
What are the key properties of 1-[3-bromo-4-[ethyl-[4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]phenyl]ethanone?
1-[3-bromo-4-[ethyl-[4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]phenyl]ethanone has a molecular weight of 478.31 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[ethyl-[4-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 15490820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).