4-(5-bromo-2,3-difluorophenoxy)-6-propan-2-yloxypyrimidin-5-amine

C13H12BrF2N3O2 — CID 107097443

IUPAC4-(5-bromo-2,3-difluorophenoxy)-6-propan-2-yloxypyrimidin-5-amine
SMILESCC(C)Oc1ncnc(Oc2cc(Br)cc(F)c2F)c1N
InChIInChI=1S/C13H12BrF2N3O2/c1-6(2)20-12-11(17)13(19-5-18-12)21-9-4-7(14)3-8(15)10(9)16/h3-6H,17H2,1-2H3
InChIKeyZFOCIYKAFUKSJN-UHFFFAOYSA-N
MW360.16 g/mol
LogP3.68
Rot. Bonds4

About 4-(5-bromo-2,3-difluorophenoxy)-6-propan-2-yloxypyrimidin-5-amine

4-(5-bromo-2,3-difluorophenoxy)-6-propan-2-yloxypyrimidin-5-amine (PubChem CID 107097443) has the molecular formula C13H12BrF2N3O2 and a molecular weight of 360.16 g/mol. Its IUPAC name is 4-(5-bromo-2,3-difluorophenoxy)-6-propan-2-yloxypyrimidin-5-amine.

Molecular Properties

Compound Name4-(5-bromo-2,3-difluorophenoxy)-6-propan-2-yloxypyrimidin-5-amine
PubChem CID107097443
Molecular FormulaC13H12BrF2N3O2
Molecular Weight360.16 g/mol
Exact Mass359.01
IUPAC Name4-(5-bromo-2,3-difluorophenoxy)-6-propan-2-yloxypyrimidin-5-amine
SMILESCC(C)Oc1ncnc(Oc2cc(Br)cc(F)c2F)c1N
InChIInChI=1S/C13H12BrF2N3O2/c1-6(2)20-12-11(17)13(19-5-18-12)21-9-4-7(14)3-8(15)10(9)16/h3-6H,17H2,1-2H3
InChIKeyZFOCIYKAFUKSJN-UHFFFAOYSA-N
XLogP3.68
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2,3-difluorophenoxy)-6-propan-2-yloxypyrimidin-5-amine?
The IUPAC name of 4-(5-bromo-2,3-difluorophenoxy)-6-propan-2-yloxypyrimidin-5-amine (CID 107097443) is 4-(5-bromo-2,3-difluorophenoxy)-6-propan-2-yloxypyrimidin-5-amine.
What is the SMILES notation for 4-(5-bromo-2,3-difluorophenoxy)-6-propan-2-yloxypyrimidin-5-amine?
The canonical SMILES for 4-(5-bromo-2,3-difluorophenoxy)-6-propan-2-yloxypyrimidin-5-amine is CC(C)Oc1ncnc(Oc2cc(Br)cc(F)c2F)c1N.
What is the InChIKey of 4-(5-bromo-2,3-difluorophenoxy)-6-propan-2-yloxypyrimidin-5-amine?
The InChIKey is ZFOCIYKAFUKSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2N3O2/c1-6(2)20-12-11(17)13(19-5-18-12)21-9-4-7(14)3-8(15)10(9)16/h3-6H,17H2,1-2H3.
What are the key properties of 4-(5-bromo-2,3-difluorophenoxy)-6-propan-2-yloxypyrimidin-5-amine?
4-(5-bromo-2,3-difluorophenoxy)-6-propan-2-yloxypyrimidin-5-amine has a molecular weight of 360.16 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2,3-difluorophenoxy)-6-propan-2-yloxypyrimidin-5-amine is sourced from PubChem (CID 107097443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).