4-(4-iodophenoxy)-N,N-dimethylpyrimidin-2-amine

C12H12IN3O — CID 64829666

IUPAC4-(4-iodophenoxy)-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(Oc2ccc(I)cc2)n1
InChIInChI=1S/C12H12IN3O/c1-16(2)12-14-8-7-11(15-12)17-10-5-3-9(13)4-6-10/h3-8H,1-2H3
InChIKeyWJPBLLXVPONDPQ-UHFFFAOYSA-N
MW341.15 g/mol
LogP2.94
Rot. Bonds3

About 4-(4-iodophenoxy)-N,N-dimethylpyrimidin-2-amine

4-(4-iodophenoxy)-N,N-dimethylpyrimidin-2-amine (PubChem CID 64829666) has the molecular formula C12H12IN3O and a molecular weight of 341.15 g/mol. Its IUPAC name is 4-(4-iodophenoxy)-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-iodophenoxy)-N,N-dimethylpyrimidin-2-amine
PubChem CID64829666
Molecular FormulaC12H12IN3O
Molecular Weight341.15 g/mol
Exact Mass341.00
IUPAC Name4-(4-iodophenoxy)-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(Oc2ccc(I)cc2)n1
InChIInChI=1S/C12H12IN3O/c1-16(2)12-14-8-7-11(15-12)17-10-5-3-9(13)4-6-10/h3-8H,1-2H3
InChIKeyWJPBLLXVPONDPQ-UHFFFAOYSA-N
XLogP2.94
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-iodophenoxy)-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-(4-iodophenoxy)-N,N-dimethylpyrimidin-2-amine (CID 64829666) is 4-(4-iodophenoxy)-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-(4-iodophenoxy)-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-(4-iodophenoxy)-N,N-dimethylpyrimidin-2-amine is CN(C)c1nccc(Oc2ccc(I)cc2)n1.
What is the InChIKey of 4-(4-iodophenoxy)-N,N-dimethylpyrimidin-2-amine?
The InChIKey is WJPBLLXVPONDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O/c1-16(2)12-14-8-7-11(15-12)17-10-5-3-9(13)4-6-10/h3-8H,1-2H3.
What are the key properties of 4-(4-iodophenoxy)-N,N-dimethylpyrimidin-2-amine?
4-(4-iodophenoxy)-N,N-dimethylpyrimidin-2-amine has a molecular weight of 341.15 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodophenoxy)-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 64829666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).