4-tert-butyl-6-chloro-5-iodo-2-pyrimidin-2-ylpyrimidine

C12H12ClIN4 — CID 66294823

IUPAC4-tert-butyl-6-chloro-5-iodo-2-pyrimidin-2-ylpyrimidine
SMILESCC(C)(C)c1nc(-c2ncccn2)nc(Cl)c1I
InChIInChI=1S/C12H12ClIN4/c1-12(2,3)8-7(14)9(13)18-11(17-8)10-15-5-4-6-16-10/h4-6H,1-3H3
InChIKeyAAKKWWQQVSPIDL-UHFFFAOYSA-N
MW374.61 g/mol
LogP3.49
Rot. Bonds1

About 4-tert-butyl-6-chloro-5-iodo-2-pyrimidin-2-ylpyrimidine

4-tert-butyl-6-chloro-5-iodo-2-pyrimidin-2-ylpyrimidine (PubChem CID 66294823) has the molecular formula C12H12ClIN4 and a molecular weight of 374.61 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-5-iodo-2-pyrimidin-2-ylpyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-5-iodo-2-pyrimidin-2-ylpyrimidine
PubChem CID66294823
Molecular FormulaC12H12ClIN4
Molecular Weight374.61 g/mol
Exact Mass373.98
IUPAC Name4-tert-butyl-6-chloro-5-iodo-2-pyrimidin-2-ylpyrimidine
SMILESCC(C)(C)c1nc(-c2ncccn2)nc(Cl)c1I
InChIInChI=1S/C12H12ClIN4/c1-12(2,3)8-7(14)9(13)18-11(17-8)10-15-5-4-6-16-10/h4-6H,1-3H3
InChIKeyAAKKWWQQVSPIDL-UHFFFAOYSA-N
XLogP3.49
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.61
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-tert-butyl-6-chloro-5-iodo-2-pyrimidin-2-ylpyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-5-iodo-2-pyrimidin-2-ylpyrimidine (CID 66294823) is 4-tert-butyl-6-chloro-5-iodo-2-pyrimidin-2-ylpyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-5-iodo-2-pyrimidin-2-ylpyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-5-iodo-2-pyrimidin-2-ylpyrimidine is CC(C)(C)c1nc(-c2ncccn2)nc(Cl)c1I.
What is the InChIKey of 4-tert-butyl-6-chloro-5-iodo-2-pyrimidin-2-ylpyrimidine?
The InChIKey is AAKKWWQQVSPIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClIN4/c1-12(2,3)8-7(14)9(13)18-11(17-8)10-15-5-4-6-16-10/h4-6H,1-3H3.
What are the key properties of 4-tert-butyl-6-chloro-5-iodo-2-pyrimidin-2-ylpyrimidine?
4-tert-butyl-6-chloro-5-iodo-2-pyrimidin-2-ylpyrimidine has a molecular weight of 374.61 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-chloro-5-iodo-2-pyrimidin-2-ylpyrimidine is sourced from PubChem (CID 66294823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).