4-chloro-5-iodo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-phenylpyrimidine

C16H14ClIN2O — CID 66293117

IUPAC4-chloro-5-iodo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-phenylpyrimidine
SMILESClc1nc(C2CC3CCC2O3)nc(-c2ccccc2)c1I
InChIInChI=1S/C16H14ClIN2O/c17-15-13(18)14(9-4-2-1-3-5-9)19-16(20-15)11-8-10-6-7-12(11)21-10/h1-5,10-12H,6-8H2
InChIKeyCKXKRSGYFDSGRD-UHFFFAOYSA-N
MW412.66 g/mol
LogP4.44
Rot. Bonds2

About 4-chloro-5-iodo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-phenylpyrimidine

4-chloro-5-iodo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-phenylpyrimidine (PubChem CID 66293117) has the molecular formula C16H14ClIN2O and a molecular weight of 412.66 g/mol. Its IUPAC name is 4-chloro-5-iodo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-phenylpyrimidine.

Molecular Properties

Compound Name4-chloro-5-iodo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-phenylpyrimidine
PubChem CID66293117
Molecular FormulaC16H14ClIN2O
Molecular Weight412.66 g/mol
Exact Mass411.98
IUPAC Name4-chloro-5-iodo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-phenylpyrimidine
SMILESClc1nc(C2CC3CCC2O3)nc(-c2ccccc2)c1I
InChIInChI=1S/C16H14ClIN2O/c17-15-13(18)14(9-4-2-1-3-5-9)19-16(20-15)11-8-10-6-7-12(11)21-10/h1-5,10-12H,6-8H2
InChIKeyCKXKRSGYFDSGRD-UHFFFAOYSA-N
XLogP4.44
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.66
LogP ≤ 54.44
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 4-chloro-5-iodo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-phenylpyrimidine?
The IUPAC name of 4-chloro-5-iodo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-phenylpyrimidine (CID 66293117) is 4-chloro-5-iodo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-phenylpyrimidine.
What is the SMILES notation for 4-chloro-5-iodo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-phenylpyrimidine?
The canonical SMILES for 4-chloro-5-iodo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-phenylpyrimidine is Clc1nc(C2CC3CCC2O3)nc(-c2ccccc2)c1I.
What is the InChIKey of 4-chloro-5-iodo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-phenylpyrimidine?
The InChIKey is CKXKRSGYFDSGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClIN2O/c17-15-13(18)14(9-4-2-1-3-5-9)19-16(20-15)11-8-10-6-7-12(11)21-10/h1-5,10-12H,6-8H2.
What are the key properties of 4-chloro-5-iodo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-phenylpyrimidine?
4-chloro-5-iodo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-phenylpyrimidine has a molecular weight of 412.66 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-phenylpyrimidine is sourced from PubChem (CID 66293117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).