3-tert-butyl-1-(2-iodopropan-2-yl)-5-methylpyrimidine-2,4-dione

C12H19IN2O2 — CID 166713131

IUPAC3-tert-butyl-1-(2-iodopropan-2-yl)-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C(C)(C)I)c(=O)n(C(C)(C)C)c1=O
InChIInChI=1S/C12H19IN2O2/c1-8-7-14(12(5,6)13)10(17)15(9(8)16)11(2,3)4/h7H,1-6H3
InChIKeyKCCJQRRZOZGAJS-UHFFFAOYSA-N
MW350.20 g/mol
LogP2.20
Rot. Bonds1

About 3-tert-butyl-1-(2-iodopropan-2-yl)-5-methylpyrimidine-2,4-dione

3-tert-butyl-1-(2-iodopropan-2-yl)-5-methylpyrimidine-2,4-dione (PubChem CID 166713131) has the molecular formula C12H19IN2O2 and a molecular weight of 350.20 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-iodopropan-2-yl)-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-tert-butyl-1-(2-iodopropan-2-yl)-5-methylpyrimidine-2,4-dione
PubChem CID166713131
Molecular FormulaC12H19IN2O2
Molecular Weight350.20 g/mol
Exact Mass350.05
IUPAC Name3-tert-butyl-1-(2-iodopropan-2-yl)-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C(C)(C)I)c(=O)n(C(C)(C)C)c1=O
InChIInChI=1S/C12H19IN2O2/c1-8-7-14(12(5,6)13)10(17)15(9(8)16)11(2,3)4/h7H,1-6H3
InChIKeyKCCJQRRZOZGAJS-UHFFFAOYSA-N
XLogP2.20
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-tert-butyl-1-(2-iodopropan-2-yl)-5-methylpyrimidine-2,4-dione?
The IUPAC name of 3-tert-butyl-1-(2-iodopropan-2-yl)-5-methylpyrimidine-2,4-dione (CID 166713131) is 3-tert-butyl-1-(2-iodopropan-2-yl)-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-tert-butyl-1-(2-iodopropan-2-yl)-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-tert-butyl-1-(2-iodopropan-2-yl)-5-methylpyrimidine-2,4-dione is Cc1cn(C(C)(C)I)c(=O)n(C(C)(C)C)c1=O.
What is the InChIKey of 3-tert-butyl-1-(2-iodopropan-2-yl)-5-methylpyrimidine-2,4-dione?
The InChIKey is KCCJQRRZOZGAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN2O2/c1-8-7-14(12(5,6)13)10(17)15(9(8)16)11(2,3)4/h7H,1-6H3.
What are the key properties of 3-tert-butyl-1-(2-iodopropan-2-yl)-5-methylpyrimidine-2,4-dione?
3-tert-butyl-1-(2-iodopropan-2-yl)-5-methylpyrimidine-2,4-dione has a molecular weight of 350.20 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-iodopropan-2-yl)-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 166713131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).