5-iodo-2-[4-(2-methylbutan-2-yl)phenoxy]pyrimidine

C15H17IN2O — CID 116649130

IUPAC5-iodo-2-[4-(2-methylbutan-2-yl)phenoxy]pyrimidine
SMILESCCC(C)(C)c1ccc(Oc2ncc(I)cn2)cc1
InChIInChI=1S/C15H17IN2O/c1-4-15(2,3)11-5-7-13(8-6-11)19-14-17-9-12(16)10-18-14/h5-10H,4H2,1-3H3
InChIKeyVVZGNDPJPXLRBF-UHFFFAOYSA-N
MW368.22 g/mol
LogP4.56
Rot. Bonds4

About 5-iodo-2-[4-(2-methylbutan-2-yl)phenoxy]pyrimidine

5-iodo-2-[4-(2-methylbutan-2-yl)phenoxy]pyrimidine (PubChem CID 116649130) has the molecular formula C15H17IN2O and a molecular weight of 368.22 g/mol. Its IUPAC name is 5-iodo-2-[4-(2-methylbutan-2-yl)phenoxy]pyrimidine.

Molecular Properties

Compound Name5-iodo-2-[4-(2-methylbutan-2-yl)phenoxy]pyrimidine
PubChem CID116649130
Molecular FormulaC15H17IN2O
Molecular Weight368.22 g/mol
Exact Mass368.04
IUPAC Name5-iodo-2-[4-(2-methylbutan-2-yl)phenoxy]pyrimidine
SMILESCCC(C)(C)c1ccc(Oc2ncc(I)cn2)cc1
InChIInChI=1S/C15H17IN2O/c1-4-15(2,3)11-5-7-13(8-6-11)19-14-17-9-12(16)10-18-14/h5-10H,4H2,1-3H3
InChIKeyVVZGNDPJPXLRBF-UHFFFAOYSA-N
XLogP4.56
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-iodo-2-[4-(2-methylbutan-2-yl)phenoxy]pyrimidine 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 5-iodo-2-[4-(2-methylbutan-2-yl)phenoxy]pyrimidine?
The IUPAC name of 5-iodo-2-[4-(2-methylbutan-2-yl)phenoxy]pyrimidine (CID 116649130) is 5-iodo-2-[4-(2-methylbutan-2-yl)phenoxy]pyrimidine.
What is the SMILES notation for 5-iodo-2-[4-(2-methylbutan-2-yl)phenoxy]pyrimidine?
The canonical SMILES for 5-iodo-2-[4-(2-methylbutan-2-yl)phenoxy]pyrimidine is CCC(C)(C)c1ccc(Oc2ncc(I)cn2)cc1.
What is the InChIKey of 5-iodo-2-[4-(2-methylbutan-2-yl)phenoxy]pyrimidine?
The InChIKey is VVZGNDPJPXLRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2O/c1-4-15(2,3)11-5-7-13(8-6-11)19-14-17-9-12(16)10-18-14/h5-10H,4H2,1-3H3.
What are the key properties of 5-iodo-2-[4-(2-methylbutan-2-yl)phenoxy]pyrimidine?
5-iodo-2-[4-(2-methylbutan-2-yl)phenoxy]pyrimidine has a molecular weight of 368.22 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[4-(2-methylbutan-2-yl)phenoxy]pyrimidine is sourced from PubChem (CID 116649130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).