4-tert-butyl-5-iodo-2-methylpyrimidine

C9H13IN2 — CID 146377415

IUPAC4-tert-butyl-5-iodo-2-methylpyrimidine
SMILESCc1ncc(I)c(C(C)(C)C)n1
InChIInChI=1S/C9H13IN2/c1-6-11-5-7(10)8(12-6)9(2,3)4/h5H,1-4H3
InChIKeyACBOPCAYGXHXHP-UHFFFAOYSA-N
MW276.12 g/mol
LogP2.69
Rot. Bonds

About 4-tert-butyl-5-iodo-2-methylpyrimidine

4-tert-butyl-5-iodo-2-methylpyrimidine (PubChem CID 146377415) has the molecular formula C9H13IN2 and a molecular weight of 276.12 g/mol. Its IUPAC name is 4-tert-butyl-5-iodo-2-methylpyrimidine.

Molecular Properties

Compound Name4-tert-butyl-5-iodo-2-methylpyrimidine
PubChem CID146377415
Molecular FormulaC9H13IN2
Molecular Weight276.12 g/mol
Exact Mass276.01
IUPAC Name4-tert-butyl-5-iodo-2-methylpyrimidine
SMILESCc1ncc(I)c(C(C)(C)C)n1
InChIInChI=1S/C9H13IN2/c1-6-11-5-7(10)8(12-6)9(2,3)4/h5H,1-4H3
InChIKeyACBOPCAYGXHXHP-UHFFFAOYSA-N
XLogP2.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-5-iodo-2-methylpyrimidine?
The IUPAC name of 4-tert-butyl-5-iodo-2-methylpyrimidine (CID 146377415) is 4-tert-butyl-5-iodo-2-methylpyrimidine.
What is the SMILES notation for 4-tert-butyl-5-iodo-2-methylpyrimidine?
The canonical SMILES for 4-tert-butyl-5-iodo-2-methylpyrimidine is Cc1ncc(I)c(C(C)(C)C)n1.
What is the InChIKey of 4-tert-butyl-5-iodo-2-methylpyrimidine?
The InChIKey is ACBOPCAYGXHXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2/c1-6-11-5-7(10)8(12-6)9(2,3)4/h5H,1-4H3.
What are the key properties of 4-tert-butyl-5-iodo-2-methylpyrimidine?
4-tert-butyl-5-iodo-2-methylpyrimidine has a molecular weight of 276.12 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-iodo-2-methylpyrimidine is sourced from PubChem (CID 146377415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).