4-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine

C8H8ClIN2OS — CID 79965819

IUPAC4-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine
SMILESClc1nc(C2CSCCO2)ncc1I
InChIInChI=1S/C8H8ClIN2OS/c9-7-5(10)3-11-8(12-7)6-4-14-2-1-13-6/h3,6H,1-2,4H2
InChIKeyPIDCQCXZIVGQEX-UHFFFAOYSA-N
MW342.59 g/mol
LogP2.54
Rot. Bonds1

About 4-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine

4-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine (PubChem CID 79965819) has the molecular formula C8H8ClIN2OS and a molecular weight of 342.59 g/mol. Its IUPAC name is 4-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine
PubChem CID79965819
Molecular FormulaC8H8ClIN2OS
Molecular Weight342.59 g/mol
Exact Mass341.91
IUPAC Name4-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine
SMILESClc1nc(C2CSCCO2)ncc1I
InChIInChI=1S/C8H8ClIN2OS/c9-7-5(10)3-11-8(12-7)6-4-14-2-1-13-6/h3,6H,1-2,4H2
InChIKeyPIDCQCXZIVGQEX-UHFFFAOYSA-N
XLogP2.54
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.59
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-5-iodo-2-(1,4-oxathian-2-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 4-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine?
The IUPAC name of 4-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine (CID 79965819) is 4-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine.
What is the SMILES notation for 4-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine?
The canonical SMILES for 4-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine is Clc1nc(C2CSCCO2)ncc1I.
What is the InChIKey of 4-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine?
The InChIKey is PIDCQCXZIVGQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClIN2OS/c9-7-5(10)3-11-8(12-7)6-4-14-2-1-13-6/h3,6H,1-2,4H2.
What are the key properties of 4-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine?
4-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine has a molecular weight of 342.59 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-2-(1,4-oxathian-2-yl)pyrimidine is sourced from PubChem (CID 79965819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).