6-bromo-5-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-4-amine

C14H13BrF3N3O — CID 13075477

IUPAC6-bromo-5-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-4-amine
SMILESCc1c(Br)ncnc1NCCOc1ccccc1C(F)(F)F
InChIInChI=1S/C14H13BrF3N3O/c1-9-12(15)20-8-21-13(9)19-6-7-22-11-5-3-2-4-10(11)14(16,17)18/h2-5,8H,6-7H2,1H3,(H,19,20,21)
InChIKeyQZKJHNIYVNJKRP-UHFFFAOYSA-N
MW376.18 g/mol
LogP4.06
Rot. Bonds5

About 6-bromo-5-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-4-amine

6-bromo-5-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-4-amine (PubChem CID 13075477) has the molecular formula C14H13BrF3N3O and a molecular weight of 376.18 g/mol. Its IUPAC name is 6-bromo-5-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-bromo-5-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-4-amine
PubChem CID13075477
Molecular FormulaC14H13BrF3N3O
Molecular Weight376.18 g/mol
Exact Mass375.02
IUPAC Name6-bromo-5-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-4-amine
SMILESCc1c(Br)ncnc1NCCOc1ccccc1C(F)(F)F
InChIInChI=1S/C14H13BrF3N3O/c1-9-12(15)20-8-21-13(9)19-6-7-22-11-5-3-2-4-10(11)14(16,17)18/h2-5,8H,6-7H2,1H3,(H,19,20,21)
InChIKeyQZKJHNIYVNJKRP-UHFFFAOYSA-N
XLogP4.06
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.18
LogP ≤ 54.06
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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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-bromo-5-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-4-amine (CID 13075477) is 6-bromo-5-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-bromo-5-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-bromo-5-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-4-amine is Cc1c(Br)ncnc1NCCOc1ccccc1C(F)(F)F.
What is the InChIKey of 6-bromo-5-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-4-amine?
The InChIKey is QZKJHNIYVNJKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3N3O/c1-9-12(15)20-8-21-13(9)19-6-7-22-11-5-3-2-4-10(11)14(16,17)18/h2-5,8H,6-7H2,1H3,(H,19,20,21).
What are the key properties of 6-bromo-5-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-4-amine?
6-bromo-5-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-4-amine has a molecular weight of 376.18 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 13075477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).