4-chloro-5-iodo-2-(oxolan-3-yl)-6-phenylpyrimidine

C14H12ClIN2O — CID 66294759

IUPAC4-chloro-5-iodo-2-(oxolan-3-yl)-6-phenylpyrimidine
SMILESClc1nc(C2CCOC2)nc(-c2ccccc2)c1I
InChIInChI=1S/C14H12ClIN2O/c15-13-11(16)12(9-4-2-1-3-5-9)17-14(18-13)10-6-7-19-8-10/h1-5,10H,6-8H2
InChIKeySKYFCWVHHULLNB-UHFFFAOYSA-N
MW386.62 g/mol
LogP3.91
Rot. Bonds2

About 4-chloro-5-iodo-2-(oxolan-3-yl)-6-phenylpyrimidine

4-chloro-5-iodo-2-(oxolan-3-yl)-6-phenylpyrimidine (PubChem CID 66294759) has the molecular formula C14H12ClIN2O and a molecular weight of 386.62 g/mol. Its IUPAC name is 4-chloro-5-iodo-2-(oxolan-3-yl)-6-phenylpyrimidine.

Molecular Properties

Compound Name4-chloro-5-iodo-2-(oxolan-3-yl)-6-phenylpyrimidine
PubChem CID66294759
Molecular FormulaC14H12ClIN2O
Molecular Weight386.62 g/mol
Exact Mass385.97
IUPAC Name4-chloro-5-iodo-2-(oxolan-3-yl)-6-phenylpyrimidine
SMILESClc1nc(C2CCOC2)nc(-c2ccccc2)c1I
InChIInChI=1S/C14H12ClIN2O/c15-13-11(16)12(9-4-2-1-3-5-9)17-14(18-13)10-6-7-19-8-10/h1-5,10H,6-8H2
InChIKeySKYFCWVHHULLNB-UHFFFAOYSA-N
XLogP3.91
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.62
LogP ≤ 53.91
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-(oxolan-3-yl)-6-phenylpyrimidine?
The IUPAC name of 4-chloro-5-iodo-2-(oxolan-3-yl)-6-phenylpyrimidine (CID 66294759) is 4-chloro-5-iodo-2-(oxolan-3-yl)-6-phenylpyrimidine.
What is the SMILES notation for 4-chloro-5-iodo-2-(oxolan-3-yl)-6-phenylpyrimidine?
The canonical SMILES for 4-chloro-5-iodo-2-(oxolan-3-yl)-6-phenylpyrimidine is Clc1nc(C2CCOC2)nc(-c2ccccc2)c1I.
What is the InChIKey of 4-chloro-5-iodo-2-(oxolan-3-yl)-6-phenylpyrimidine?
The InChIKey is SKYFCWVHHULLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClIN2O/c15-13-11(16)12(9-4-2-1-3-5-9)17-14(18-13)10-6-7-19-8-10/h1-5,10H,6-8H2.
What are the key properties of 4-chloro-5-iodo-2-(oxolan-3-yl)-6-phenylpyrimidine?
4-chloro-5-iodo-2-(oxolan-3-yl)-6-phenylpyrimidine has a molecular weight of 386.62 g/mol, XLogP of 3.91, 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-(oxolan-3-yl)-6-phenylpyrimidine is sourced from PubChem (CID 66294759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).