5-iodo-2-(3-phenylpyrrolidin-1-yl)pyrimidine

C14H14IN3 — CID 104843440

IUPAC5-iodo-2-(3-phenylpyrrolidin-1-yl)pyrimidine
SMILESIc1cnc(N2CCC(c3ccccc3)C2)nc1
InChIInChI=1S/C14H14IN3/c15-13-8-16-14(17-9-13)18-7-6-12(10-18)11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10H2
InChIKeyJNLVAFOCKUNFFG-UHFFFAOYSA-N
MW351.19 g/mol
LogP3.08
Rot. Bonds2

About 5-iodo-2-(3-phenylpyrrolidin-1-yl)pyrimidine

5-iodo-2-(3-phenylpyrrolidin-1-yl)pyrimidine (PubChem CID 104843440) has the molecular formula C14H14IN3 and a molecular weight of 351.19 g/mol. Its IUPAC name is 5-iodo-2-(3-phenylpyrrolidin-1-yl)pyrimidine.

Molecular Properties

Compound Name5-iodo-2-(3-phenylpyrrolidin-1-yl)pyrimidine
PubChem CID104843440
Molecular FormulaC14H14IN3
Molecular Weight351.19 g/mol
Exact Mass351.02
IUPAC Name5-iodo-2-(3-phenylpyrrolidin-1-yl)pyrimidine
SMILESIc1cnc(N2CCC(c3ccccc3)C2)nc1
InChIInChI=1S/C14H14IN3/c15-13-8-16-14(17-9-13)18-7-6-12(10-18)11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10H2
InChIKeyJNLVAFOCKUNFFG-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(3-phenylpyrrolidin-1-yl)pyrimidine?
The IUPAC name of 5-iodo-2-(3-phenylpyrrolidin-1-yl)pyrimidine (CID 104843440) is 5-iodo-2-(3-phenylpyrrolidin-1-yl)pyrimidine.
What is the SMILES notation for 5-iodo-2-(3-phenylpyrrolidin-1-yl)pyrimidine?
The canonical SMILES for 5-iodo-2-(3-phenylpyrrolidin-1-yl)pyrimidine is Ic1cnc(N2CCC(c3ccccc3)C2)nc1.
What is the InChIKey of 5-iodo-2-(3-phenylpyrrolidin-1-yl)pyrimidine?
The InChIKey is JNLVAFOCKUNFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3/c15-13-8-16-14(17-9-13)18-7-6-12(10-18)11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10H2.
What are the key properties of 5-iodo-2-(3-phenylpyrrolidin-1-yl)pyrimidine?
5-iodo-2-(3-phenylpyrrolidin-1-yl)pyrimidine has a molecular weight of 351.19 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(3-phenylpyrrolidin-1-yl)pyrimidine is sourced from PubChem (CID 104843440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).