4-(4-bromo-3,5-dimethylphenoxy)-6-propoxypyrimidin-5-amine

C15H18BrN3O2 — CID 107722498

IUPAC4-(4-bromo-3,5-dimethylphenoxy)-6-propoxypyrimidin-5-amine
SMILESCCCOc1ncnc(Oc2cc(C)c(Br)c(C)c2)c1N
InChIInChI=1S/C15H18BrN3O2/c1-4-5-20-14-13(17)15(19-8-18-14)21-11-6-9(2)12(16)10(3)7-11/h6-8H,4-5,17H2,1-3H3
InChIKeyPTDZNNAUEYXOMI-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.02
Rot. Bonds5

About 4-(4-bromo-3,5-dimethylphenoxy)-6-propoxypyrimidin-5-amine

4-(4-bromo-3,5-dimethylphenoxy)-6-propoxypyrimidin-5-amine (PubChem CID 107722498) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethylphenoxy)-6-propoxypyrimidin-5-amine.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethylphenoxy)-6-propoxypyrimidin-5-amine
PubChem CID107722498
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name4-(4-bromo-3,5-dimethylphenoxy)-6-propoxypyrimidin-5-amine
SMILESCCCOc1ncnc(Oc2cc(C)c(Br)c(C)c2)c1N
InChIInChI=1S/C15H18BrN3O2/c1-4-5-20-14-13(17)15(19-8-18-14)21-11-6-9(2)12(16)10(3)7-11/h6-8H,4-5,17H2,1-3H3
InChIKeyPTDZNNAUEYXOMI-UHFFFAOYSA-N
XLogP4.02
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethylphenoxy)-6-propoxypyrimidin-5-amine?
The IUPAC name of 4-(4-bromo-3,5-dimethylphenoxy)-6-propoxypyrimidin-5-amine (CID 107722498) is 4-(4-bromo-3,5-dimethylphenoxy)-6-propoxypyrimidin-5-amine.
What is the SMILES notation for 4-(4-bromo-3,5-dimethylphenoxy)-6-propoxypyrimidin-5-amine?
The canonical SMILES for 4-(4-bromo-3,5-dimethylphenoxy)-6-propoxypyrimidin-5-amine is CCCOc1ncnc(Oc2cc(C)c(Br)c(C)c2)c1N.
What is the InChIKey of 4-(4-bromo-3,5-dimethylphenoxy)-6-propoxypyrimidin-5-amine?
The InChIKey is PTDZNNAUEYXOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-4-5-20-14-13(17)15(19-8-18-14)21-11-6-9(2)12(16)10(3)7-11/h6-8H,4-5,17H2,1-3H3.
What are the key properties of 4-(4-bromo-3,5-dimethylphenoxy)-6-propoxypyrimidin-5-amine?
4-(4-bromo-3,5-dimethylphenoxy)-6-propoxypyrimidin-5-amine has a molecular weight of 352.23 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,5-dimethylphenoxy)-6-propoxypyrimidin-5-amine is sourced from PubChem (CID 107722498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).