4,6-ditert-butyl-5-hydroxypyrimidine-2-carbaldehyde

C13H20N2O2 — CID 15294896

IUPAC4,6-ditert-butyl-5-hydroxypyrimidine-2-carbaldehyde
SMILESCC(C)(C)c1nc(C=O)nc(C(C)(C)C)c1O
InChIInChI=1S/C13H20N2O2/c1-12(2,3)10-9(17)11(13(4,5)6)15-8(7-16)14-10/h7,17H,1-6H3
InChIKeyDAOCESSLFDPECN-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.59
Rot. Bonds1

About 4,6-ditert-butyl-5-hydroxypyrimidine-2-carbaldehyde

4,6-ditert-butyl-5-hydroxypyrimidine-2-carbaldehyde (PubChem CID 15294896) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4,6-ditert-butyl-5-hydroxypyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name4,6-ditert-butyl-5-hydroxypyrimidine-2-carbaldehyde
PubChem CID15294896
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name4,6-ditert-butyl-5-hydroxypyrimidine-2-carbaldehyde
SMILESCC(C)(C)c1nc(C=O)nc(C(C)(C)C)c1O
InChIInChI=1S/C13H20N2O2/c1-12(2,3)10-9(17)11(13(4,5)6)15-8(7-16)14-10/h7,17H,1-6H3
InChIKeyDAOCESSLFDPECN-UHFFFAOYSA-N
XLogP2.59
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4,6-ditert-butyl-5-hydroxypyrimidine-2-carbaldehyde 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 4,6-ditert-butyl-5-hydroxypyrimidine-2-carbaldehyde?
The IUPAC name of 4,6-ditert-butyl-5-hydroxypyrimidine-2-carbaldehyde (CID 15294896) is 4,6-ditert-butyl-5-hydroxypyrimidine-2-carbaldehyde.
What is the SMILES notation for 4,6-ditert-butyl-5-hydroxypyrimidine-2-carbaldehyde?
The canonical SMILES for 4,6-ditert-butyl-5-hydroxypyrimidine-2-carbaldehyde is CC(C)(C)c1nc(C=O)nc(C(C)(C)C)c1O.
What is the InChIKey of 4,6-ditert-butyl-5-hydroxypyrimidine-2-carbaldehyde?
The InChIKey is DAOCESSLFDPECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-12(2,3)10-9(17)11(13(4,5)6)15-8(7-16)14-10/h7,17H,1-6H3.
What are the key properties of 4,6-ditert-butyl-5-hydroxypyrimidine-2-carbaldehyde?
4,6-ditert-butyl-5-hydroxypyrimidine-2-carbaldehyde has a molecular weight of 236.31 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-5-hydroxypyrimidine-2-carbaldehyde is sourced from PubChem (CID 15294896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).