5-bromo-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine

C20H19BrF4N6 — CID 89442561

IUPAC5-bromo-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2Br)CC1
InChIInChI=1S/C20H19BrF4N6/c1-30-9-15(12-2-3-14(22)13(8-12)20(23,24)25)29-18(30)11-4-6-31(7-5-11)19-16(21)17(26)27-10-28-19/h2-3,8-11H,4-7H2,1H3,(H2,26,27,28)
InChIKeySWAZPZDRQOTKRL-UHFFFAOYSA-N
MW499.31 g/mol
LogP4.76
Rot. Bonds3

About 5-bromo-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine

5-bromo-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 89442561) has the molecular formula C20H19BrF4N6 and a molecular weight of 499.31 g/mol. Its IUPAC name is 5-bromo-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
PubChem CID89442561
Molecular FormulaC20H19BrF4N6
Molecular Weight499.31 g/mol
Exact Mass498.08
IUPAC Name5-bromo-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2Br)CC1
InChIInChI=1S/C20H19BrF4N6/c1-30-9-15(12-2-3-14(22)13(8-12)20(23,24)25)29-18(30)11-4-6-31(7-5-11)19-16(21)17(26)27-10-28-19/h2-3,8-11H,4-7H2,1H3,(H2,26,27,28)
InChIKeySWAZPZDRQOTKRL-UHFFFAOYSA-N
XLogP4.76
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.31
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (CID 89442561) is 5-bromo-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2Br)CC1.
What is the InChIKey of 5-bromo-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is SWAZPZDRQOTKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF4N6/c1-30-9-15(12-2-3-14(22)13(8-12)20(23,24)25)29-18(30)11-4-6-31(7-5-11)19-16(21)17(26)27-10-28-19/h2-3,8-11H,4-7H2,1H3,(H2,26,27,28).
What are the key properties of 5-bromo-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
5-bromo-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 499.31 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 89442561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).