6-(4-Chloro-3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidin-4-amine

C13H11ClF3N3O — CID 106774234

IUPAC6-(4-chloro-3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCC1=CC(=CC(=C1Cl)C)OC2=NC(=NC(=C2)N)C(F)(F)F
InChIInChI=1S/C13H11ClF3N3O/c1-6-3-8(4-7(2)11(6)14)21-10-5-9(18)19-12(20-10)13(15,16)17/h3-5H,1-2H3,(H2,18,19,20)
InChIKeySKVRKPZLBKTBDM-UHFFFAOYSA-N
MW317.69 g/mol
LogP4.00
Rot. Bonds2

About 6-(4-Chloro-3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidin-4-amine

6-(4-Chloro-3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106774234) has the molecular formula C13H11ClF3N3O and a molecular weight of 317.69 g/mol. Its IUPAC name is 6-(4-chloro-3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-Chloro-3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106774234
Molecular FormulaC13H11ClF3N3O
Molecular Weight317.69 g/mol
Exact Mass317.05
IUPAC Name6-(4-chloro-3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCC1=CC(=CC(=C1Cl)C)OC2=NC(=NC(=C2)N)C(F)(F)F
InChIInChI=1S/C13H11ClF3N3O/c1-6-3-8(4-7(2)11(6)14)21-10-5-9(18)19-12(20-10)13(15,16)17/h3-5H,1-2H3,(H2,18,19,20)
InChIKeySKVRKPZLBKTBDM-UHFFFAOYSA-N
XLogP4.00
TPSA61.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity346

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-Chloro-3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-(4-Chloro-3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidin-4-amine (CID 106774234) is 6-(4-chloro-3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(4-Chloro-3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-(4-Chloro-3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidin-4-amine is CC1=CC(=CC(=C1Cl)C)OC2=NC(=NC(=C2)N)C(F)(F)F.
What is the InChIKey of 6-(4-Chloro-3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is SKVRKPZLBKTBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O/c1-6-3-8(4-7(2)11(6)14)21-10-5-9(18)19-12(20-10)13(15,16)17/h3-5H,1-2H3,(H2,18,19,20).
What are the key properties of 6-(4-Chloro-3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidin-4-amine?
6-(4-Chloro-3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 317.69 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-Chloro-3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106774234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).