4-(3-chlorobutan-2-yl)-5-iodopyrimidine

C8H10ClIN2 — CID 66318463

IUPAC4-(3-chlorobutan-2-yl)-5-iodopyrimidine
SMILESCC(Cl)C(C)c1ncncc1I
InChIInChI=1S/C8H10ClIN2/c1-5(6(2)9)8-7(10)3-11-4-12-8/h3-6H,1-2H3
InChIKeyVWPPDRZPPLBBBN-UHFFFAOYSA-N
MW296.54 g/mol
LogP2.81
Rot. Bonds2

About 4-(3-chlorobutan-2-yl)-5-iodopyrimidine

4-(3-chlorobutan-2-yl)-5-iodopyrimidine (PubChem CID 66318463) has the molecular formula C8H10ClIN2 and a molecular weight of 296.54 g/mol. Its IUPAC name is 4-(3-chlorobutan-2-yl)-5-iodopyrimidine.

Molecular Properties

Compound Name4-(3-chlorobutan-2-yl)-5-iodopyrimidine
PubChem CID66318463
Molecular FormulaC8H10ClIN2
Molecular Weight296.54 g/mol
Exact Mass295.96
IUPAC Name4-(3-chlorobutan-2-yl)-5-iodopyrimidine
SMILESCC(Cl)C(C)c1ncncc1I
InChIInChI=1S/C8H10ClIN2/c1-5(6(2)9)8-7(10)3-11-4-12-8/h3-6H,1-2H3
InChIKeyVWPPDRZPPLBBBN-UHFFFAOYSA-N
XLogP2.81
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.54
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorobutan-2-yl)-5-iodopyrimidine?
The IUPAC name of 4-(3-chlorobutan-2-yl)-5-iodopyrimidine (CID 66318463) is 4-(3-chlorobutan-2-yl)-5-iodopyrimidine.
What is the SMILES notation for 4-(3-chlorobutan-2-yl)-5-iodopyrimidine?
The canonical SMILES for 4-(3-chlorobutan-2-yl)-5-iodopyrimidine is CC(Cl)C(C)c1ncncc1I.
What is the InChIKey of 4-(3-chlorobutan-2-yl)-5-iodopyrimidine?
The InChIKey is VWPPDRZPPLBBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClIN2/c1-5(6(2)9)8-7(10)3-11-4-12-8/h3-6H,1-2H3.
What are the key properties of 4-(3-chlorobutan-2-yl)-5-iodopyrimidine?
4-(3-chlorobutan-2-yl)-5-iodopyrimidine has a molecular weight of 296.54 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorobutan-2-yl)-5-iodopyrimidine is sourced from PubChem (CID 66318463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).