5-iodo-4-(2-phenylpyrrolidin-1-yl)pyrimidine

C14H14IN3 — CID 66339955

IUPAC5-iodo-4-(2-phenylpyrrolidin-1-yl)pyrimidine
SMILESIc1cncnc1N1CCCC1c1ccccc1
InChIInChI=1S/C14H14IN3/c15-12-9-16-10-17-14(12)18-8-4-7-13(18)11-5-2-1-3-6-11/h1-3,5-6,9-10,13H,4,7-8H2
InChIKeyPDZDWJQEOKXRJX-UHFFFAOYSA-N
MW351.19 g/mol
LogP3.42
Rot. Bonds2

About 5-iodo-4-(2-phenylpyrrolidin-1-yl)pyrimidine

5-iodo-4-(2-phenylpyrrolidin-1-yl)pyrimidine (PubChem CID 66339955) has the molecular formula C14H14IN3 and a molecular weight of 351.19 g/mol. Its IUPAC name is 5-iodo-4-(2-phenylpyrrolidin-1-yl)pyrimidine.

Molecular Properties

Compound Name5-iodo-4-(2-phenylpyrrolidin-1-yl)pyrimidine
PubChem CID66339955
Molecular FormulaC14H14IN3
Molecular Weight351.19 g/mol
Exact Mass351.02
IUPAC Name5-iodo-4-(2-phenylpyrrolidin-1-yl)pyrimidine
SMILESIc1cncnc1N1CCCC1c1ccccc1
InChIInChI=1S/C14H14IN3/c15-12-9-16-10-17-14(12)18-8-4-7-13(18)11-5-2-1-3-6-11/h1-3,5-6,9-10,13H,4,7-8H2
InChIKeyPDZDWJQEOKXRJX-UHFFFAOYSA-N
XLogP3.42
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-iodo-4-(2-phenylpyrrolidin-1-yl)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-4-(2-phenylpyrrolidin-1-yl)pyrimidine?
The IUPAC name of 5-iodo-4-(2-phenylpyrrolidin-1-yl)pyrimidine (CID 66339955) is 5-iodo-4-(2-phenylpyrrolidin-1-yl)pyrimidine.
What is the SMILES notation for 5-iodo-4-(2-phenylpyrrolidin-1-yl)pyrimidine?
The canonical SMILES for 5-iodo-4-(2-phenylpyrrolidin-1-yl)pyrimidine is Ic1cncnc1N1CCCC1c1ccccc1.
What is the InChIKey of 5-iodo-4-(2-phenylpyrrolidin-1-yl)pyrimidine?
The InChIKey is PDZDWJQEOKXRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3/c15-12-9-16-10-17-14(12)18-8-4-7-13(18)11-5-2-1-3-6-11/h1-3,5-6,9-10,13H,4,7-8H2.
What are the key properties of 5-iodo-4-(2-phenylpyrrolidin-1-yl)pyrimidine?
5-iodo-4-(2-phenylpyrrolidin-1-yl)pyrimidine has a molecular weight of 351.19 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(2-phenylpyrrolidin-1-yl)pyrimidine is sourced from PubChem (CID 66339955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).