N-(4-bromophenyl)-4-(trifluoromethyl)-6-(2,4,6-trimethylphenoxy)pyrimidin-2-amine

C20H17BrF3N3O — CID 58974974

IUPACN-(4-bromophenyl)-4-(trifluoromethyl)-6-(2,4,6-trimethylphenoxy)pyrimidin-2-amine
SMILESCc1cc(C)c(Oc2cc(C(F)(F)F)nc(Nc3ccc(Br)cc3)n2)c(C)c1
InChIInChI=1S/C20H17BrF3N3O/c1-11-8-12(2)18(13(3)9-11)28-17-10-16(20(22,23)24)26-19(27-17)25-15-6-4-14(21)5-7-15/h4-10H,1-3H3,(H,25,26,27)
InChIKeyKHOKGROIYBYZHC-UHFFFAOYSA-N
MW452.27 g/mol
LogP6.72
Rot. Bonds4

About N-(4-bromophenyl)-4-(trifluoromethyl)-6-(2,4,6-trimethylphenoxy)pyrimidin-2-amine

N-(4-bromophenyl)-4-(trifluoromethyl)-6-(2,4,6-trimethylphenoxy)pyrimidin-2-amine (PubChem CID 58974974) has the molecular formula C20H17BrF3N3O and a molecular weight of 452.27 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-(trifluoromethyl)-6-(2,4,6-trimethylphenoxy)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-(trifluoromethyl)-6-(2,4,6-trimethylphenoxy)pyrimidin-2-amine
PubChem CID58974974
Molecular FormulaC20H17BrF3N3O
Molecular Weight452.27 g/mol
Exact Mass451.05
IUPAC NameN-(4-bromophenyl)-4-(trifluoromethyl)-6-(2,4,6-trimethylphenoxy)pyrimidin-2-amine
SMILESCc1cc(C)c(Oc2cc(C(F)(F)F)nc(Nc3ccc(Br)cc3)n2)c(C)c1
InChIInChI=1S/C20H17BrF3N3O/c1-11-8-12(2)18(13(3)9-11)28-17-10-16(20(22,23)24)26-19(27-17)25-15-6-4-14(21)5-7-15/h4-10H,1-3H3,(H,25,26,27)
InChIKeyKHOKGROIYBYZHC-UHFFFAOYSA-N
XLogP6.72
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.27
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-(trifluoromethyl)-6-(2,4,6-trimethylphenoxy)pyrimidin-2-amine?
The IUPAC name of N-(4-bromophenyl)-4-(trifluoromethyl)-6-(2,4,6-trimethylphenoxy)pyrimidin-2-amine (CID 58974974) is N-(4-bromophenyl)-4-(trifluoromethyl)-6-(2,4,6-trimethylphenoxy)pyrimidin-2-amine.
What is the SMILES notation for N-(4-bromophenyl)-4-(trifluoromethyl)-6-(2,4,6-trimethylphenoxy)pyrimidin-2-amine?
The canonical SMILES for N-(4-bromophenyl)-4-(trifluoromethyl)-6-(2,4,6-trimethylphenoxy)pyrimidin-2-amine is Cc1cc(C)c(Oc2cc(C(F)(F)F)nc(Nc3ccc(Br)cc3)n2)c(C)c1.
What is the InChIKey of N-(4-bromophenyl)-4-(trifluoromethyl)-6-(2,4,6-trimethylphenoxy)pyrimidin-2-amine?
The InChIKey is KHOKGROIYBYZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3N3O/c1-11-8-12(2)18(13(3)9-11)28-17-10-16(20(22,23)24)26-19(27-17)25-15-6-4-14(21)5-7-15/h4-10H,1-3H3,(H,25,26,27).
What are the key properties of N-(4-bromophenyl)-4-(trifluoromethyl)-6-(2,4,6-trimethylphenoxy)pyrimidin-2-amine?
N-(4-bromophenyl)-4-(trifluoromethyl)-6-(2,4,6-trimethylphenoxy)pyrimidin-2-amine has a molecular weight of 452.27 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-(trifluoromethyl)-6-(2,4,6-trimethylphenoxy)pyrimidin-2-amine is sourced from PubChem (CID 58974974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).