4-(4-bromo-3-methylphenoxy)-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine

C13H11BrF3N3O — CID 114566596

IUPAC4-(4-bromo-3-methylphenoxy)-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCNc1nc(Oc2ccc(Br)c(C)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H11BrF3N3O/c1-7-5-8(3-4-9(7)14)21-11-6-10(13(15,16)17)19-12(18-2)20-11/h3-6H,1-2H3,(H,18,19,20)
InChIKeyKZZLHNLXUMZVGU-UHFFFAOYSA-N
MW362.15 g/mol
LogP4.40
Rot. Bonds3

About 4-(4-bromo-3-methylphenoxy)-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine

4-(4-bromo-3-methylphenoxy)-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 114566596) has the molecular formula C13H11BrF3N3O and a molecular weight of 362.15 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenoxy)-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenoxy)-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID114566596
Molecular FormulaC13H11BrF3N3O
Molecular Weight362.15 g/mol
Exact Mass361.00
IUPAC Name4-(4-bromo-3-methylphenoxy)-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCNc1nc(Oc2ccc(Br)c(C)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H11BrF3N3O/c1-7-5-8(3-4-9(7)14)21-11-6-10(13(15,16)17)19-12(18-2)20-11/h3-6H,1-2H3,(H,18,19,20)
InChIKeyKZZLHNLXUMZVGU-UHFFFAOYSA-N
XLogP4.40
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenoxy)-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(4-bromo-3-methylphenoxy)-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine (CID 114566596) is 4-(4-bromo-3-methylphenoxy)-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(4-bromo-3-methylphenoxy)-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(4-bromo-3-methylphenoxy)-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine is CNc1nc(Oc2ccc(Br)c(C)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-(4-bromo-3-methylphenoxy)-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is KZZLHNLXUMZVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3O/c1-7-5-8(3-4-9(7)14)21-11-6-10(13(15,16)17)19-12(18-2)20-11/h3-6H,1-2H3,(H,18,19,20).
What are the key properties of 4-(4-bromo-3-methylphenoxy)-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine?
4-(4-bromo-3-methylphenoxy)-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 362.15 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenoxy)-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 114566596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).