3,6-ditert-butyl-1H-pyrimidine-2,4-dione

C12H20N2O2 — CID 23591933

IUPAC3,6-ditert-butyl-1H-pyrimidine-2,4-dione
SMILESCC(C)(C)c1cc(=O)n(C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C12H20N2O2/c1-11(2,3)8-7-9(15)14(10(16)13-8)12(4,5)6/h7H,1-6H3,(H,13,16)
InChIKeyDNNZHKKZMZFUJB-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.59
Rot. Bonds

About 3,6-ditert-butyl-1H-pyrimidine-2,4-dione

3,6-ditert-butyl-1H-pyrimidine-2,4-dione (PubChem CID 23591933) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3,6-ditert-butyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3,6-ditert-butyl-1H-pyrimidine-2,4-dione
PubChem CID23591933
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3,6-ditert-butyl-1H-pyrimidine-2,4-dione
SMILESCC(C)(C)c1cc(=O)n(C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C12H20N2O2/c1-11(2,3)8-7-9(15)14(10(16)13-8)12(4,5)6/h7H,1-6H3,(H,13,16)
InChIKeyDNNZHKKZMZFUJB-UHFFFAOYSA-N
XLogP1.59
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,6-ditert-butyl-1H-pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 3,6-ditert-butyl-1H-pyrimidine-2,4-dione (CID 23591933) is 3,6-ditert-butyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3,6-ditert-butyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3,6-ditert-butyl-1H-pyrimidine-2,4-dione is CC(C)(C)c1cc(=O)n(C(C)(C)C)c(=O)[nH]1.
What is the InChIKey of 3,6-ditert-butyl-1H-pyrimidine-2,4-dione?
The InChIKey is DNNZHKKZMZFUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-11(2,3)8-7-9(15)14(10(16)13-8)12(4,5)6/h7H,1-6H3,(H,13,16).
What are the key properties of 3,6-ditert-butyl-1H-pyrimidine-2,4-dione?
3,6-ditert-butyl-1H-pyrimidine-2,4-dione has a molecular weight of 224.30 g/mol, XLogP of 1.59, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 23591933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).