4-(2-amino-4-fluorophenoxy)-N,N-dimethylpyrimidin-2-amine

C12H13FN4O — CID 64831267

IUPAC4-(2-amino-4-fluorophenoxy)-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(Oc2ccc(F)cc2N)n1
InChIInChI=1S/C12H13FN4O/c1-17(2)12-15-6-5-11(16-12)18-10-4-3-8(13)7-9(10)14/h3-7H,14H2,1-2H3
InChIKeyWKMDQRKCGXGAKZ-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.06
Rot. Bonds3

About 4-(2-amino-4-fluorophenoxy)-N,N-dimethylpyrimidin-2-amine

4-(2-amino-4-fluorophenoxy)-N,N-dimethylpyrimidin-2-amine (PubChem CID 64831267) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is 4-(2-amino-4-fluorophenoxy)-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-amino-4-fluorophenoxy)-N,N-dimethylpyrimidin-2-amine
PubChem CID64831267
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name4-(2-amino-4-fluorophenoxy)-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(Oc2ccc(F)cc2N)n1
InChIInChI=1S/C12H13FN4O/c1-17(2)12-15-6-5-11(16-12)18-10-4-3-8(13)7-9(10)14/h3-7H,14H2,1-2H3
InChIKeyWKMDQRKCGXGAKZ-UHFFFAOYSA-N
XLogP2.06
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-amino-4-fluorophenoxy)-N,N-dimethylpyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-fluorophenoxy)-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-(2-amino-4-fluorophenoxy)-N,N-dimethylpyrimidin-2-amine (CID 64831267) is 4-(2-amino-4-fluorophenoxy)-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-(2-amino-4-fluorophenoxy)-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-(2-amino-4-fluorophenoxy)-N,N-dimethylpyrimidin-2-amine is CN(C)c1nccc(Oc2ccc(F)cc2N)n1.
What is the InChIKey of 4-(2-amino-4-fluorophenoxy)-N,N-dimethylpyrimidin-2-amine?
The InChIKey is WKMDQRKCGXGAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c1-17(2)12-15-6-5-11(16-12)18-10-4-3-8(13)7-9(10)14/h3-7H,14H2,1-2H3.
What are the key properties of 4-(2-amino-4-fluorophenoxy)-N,N-dimethylpyrimidin-2-amine?
4-(2-amino-4-fluorophenoxy)-N,N-dimethylpyrimidin-2-amine has a molecular weight of 248.26 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-fluorophenoxy)-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 64831267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).