5-tert-butyl-2-(triiodomethyl)pyrimidine

C9H11I3N2 — CID 139452583

IUPAC5-tert-butyl-2-(triiodomethyl)pyrimidine
SMILESCC(C)(C)c1cnc(C(I)(I)I)nc1
InChIInChI=1S/C9H11I3N2/c1-8(2,3)6-4-13-7(14-5-6)9(10,11)12/h4-5H,1-3H3
InChIKeyVXMPJZUEYDFARK-UHFFFAOYSA-N
MW527.91 g/mol
LogP4.19
Rot. Bonds1

About 5-tert-butyl-2-(triiodomethyl)pyrimidine

5-tert-butyl-2-(triiodomethyl)pyrimidine (PubChem CID 139452583) has the molecular formula C9H11I3N2 and a molecular weight of 527.91 g/mol. Its IUPAC name is 5-tert-butyl-2-(triiodomethyl)pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-2-(triiodomethyl)pyrimidine
PubChem CID139452583
Molecular FormulaC9H11I3N2
Molecular Weight527.91 g/mol
Exact Mass527.81
IUPAC Name5-tert-butyl-2-(triiodomethyl)pyrimidine
SMILESCC(C)(C)c1cnc(C(I)(I)I)nc1
InChIInChI=1S/C9H11I3N2/c1-8(2,3)6-4-13-7(14-5-6)9(10,11)12/h4-5H,1-3H3
InChIKeyVXMPJZUEYDFARK-UHFFFAOYSA-N
XLogP4.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.91
LogP ≤ 54.19
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 5-tert-butyl-2-(triiodomethyl)pyrimidine?
The IUPAC name of 5-tert-butyl-2-(triiodomethyl)pyrimidine (CID 139452583) is 5-tert-butyl-2-(triiodomethyl)pyrimidine.
What is the SMILES notation for 5-tert-butyl-2-(triiodomethyl)pyrimidine?
The canonical SMILES for 5-tert-butyl-2-(triiodomethyl)pyrimidine is CC(C)(C)c1cnc(C(I)(I)I)nc1.
What is the InChIKey of 5-tert-butyl-2-(triiodomethyl)pyrimidine?
The InChIKey is VXMPJZUEYDFARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11I3N2/c1-8(2,3)6-4-13-7(14-5-6)9(10,11)12/h4-5H,1-3H3.
What are the key properties of 5-tert-butyl-2-(triiodomethyl)pyrimidine?
5-tert-butyl-2-(triiodomethyl)pyrimidine has a molecular weight of 527.91 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(triiodomethyl)pyrimidine is sourced from PubChem (CID 139452583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).