1-(5-tert-butylpyrimidin-2-yl)-4,4-dimethylpentane-1,3-dione

C15H22N2O2 — CID 123191421

IUPAC1-(5-tert-butylpyrimidin-2-yl)-4,4-dimethylpentane-1,3-dione
SMILESCC(C)(C)C(=O)CC(=O)c1ncc(C(C)(C)C)cn1
InChIInChI=1S/C15H22N2O2/c1-14(2,3)10-8-16-13(17-9-10)11(18)7-12(19)15(4,5)6/h8-9H,7H2,1-6H3
InChIKeyWAHDKTVSKPVJJF-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.96
Rot. Bonds3

About 1-(5-tert-butylpyrimidin-2-yl)-4,4-dimethylpentane-1,3-dione

1-(5-tert-butylpyrimidin-2-yl)-4,4-dimethylpentane-1,3-dione (PubChem CID 123191421) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(5-tert-butylpyrimidin-2-yl)-4,4-dimethylpentane-1,3-dione.

Molecular Properties

Compound Name1-(5-tert-butylpyrimidin-2-yl)-4,4-dimethylpentane-1,3-dione
PubChem CID123191421
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-(5-tert-butylpyrimidin-2-yl)-4,4-dimethylpentane-1,3-dione
SMILESCC(C)(C)C(=O)CC(=O)c1ncc(C(C)(C)C)cn1
InChIInChI=1S/C15H22N2O2/c1-14(2,3)10-8-16-13(17-9-10)11(18)7-12(19)15(4,5)6/h8-9H,7H2,1-6H3
InChIKeyWAHDKTVSKPVJJF-UHFFFAOYSA-N
XLogP2.96
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butylpyrimidin-2-yl)-4,4-dimethylpentane-1,3-dione?
The IUPAC name of 1-(5-tert-butylpyrimidin-2-yl)-4,4-dimethylpentane-1,3-dione (CID 123191421) is 1-(5-tert-butylpyrimidin-2-yl)-4,4-dimethylpentane-1,3-dione.
What is the SMILES notation for 1-(5-tert-butylpyrimidin-2-yl)-4,4-dimethylpentane-1,3-dione?
The canonical SMILES for 1-(5-tert-butylpyrimidin-2-yl)-4,4-dimethylpentane-1,3-dione is CC(C)(C)C(=O)CC(=O)c1ncc(C(C)(C)C)cn1.
What is the InChIKey of 1-(5-tert-butylpyrimidin-2-yl)-4,4-dimethylpentane-1,3-dione?
The InChIKey is WAHDKTVSKPVJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-14(2,3)10-8-16-13(17-9-10)11(18)7-12(19)15(4,5)6/h8-9H,7H2,1-6H3.
What are the key properties of 1-(5-tert-butylpyrimidin-2-yl)-4,4-dimethylpentane-1,3-dione?
1-(5-tert-butylpyrimidin-2-yl)-4,4-dimethylpentane-1,3-dione has a molecular weight of 262.35 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butylpyrimidin-2-yl)-4,4-dimethylpentane-1,3-dione is sourced from PubChem (CID 123191421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).