4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbaldehyde

C17H28N2O4 — CID 19922992

IUPAC4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbaldehyde
SMILESCOCCOCOc1c(C(C)(C)C)nc(C=O)nc1C(C)(C)C
InChIInChI=1S/C17H28N2O4/c1-16(2,3)14-13(23-11-22-9-8-21-7)15(17(4,5)6)19-12(10-20)18-14/h10H,8-9,11H2,1-7H3
InChIKeyCJCYKNBLUVGSJE-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.88
Rot. Bonds7

About 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbaldehyde

4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbaldehyde (PubChem CID 19922992) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbaldehyde
PubChem CID19922992
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbaldehyde
SMILESCOCCOCOc1c(C(C)(C)C)nc(C=O)nc1C(C)(C)C
InChIInChI=1S/C17H28N2O4/c1-16(2,3)14-13(23-11-22-9-8-21-7)15(17(4,5)6)19-12(10-20)18-14/h10H,8-9,11H2,1-7H3
InChIKeyCJCYKNBLUVGSJE-UHFFFAOYSA-N
XLogP2.88
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-Tert-butyl-5-methoxy-6-methylpyrimidine-2-carbaldehyde
CID 134857409
4,6-Di-tert-butyl-5-hydroxypyrimidine-2-carbaldehyde
CID 15294896
4,6-Ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylic acid
CID 19922982
4,6-Bis(1,1-dimethylethyl)-5-[(2-methoxyethoxy)methoxy]-2-pyrimidinecarbothioamide
CID 19922983
4,6-Ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine
CID 19922985
4,6-Bis(1,1-dimethylethyl)-5-[(2-methoxyethoxy)-methoxy]-2-pyrimidinecarbonitrile
CID 19922986
4,6-Ditert-butyl-5-[(2-methoxyethoxy)methoxy]-2-methylpyrimidine
CID 19922990
Methanethioyl 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylate
CID 53871540
4,6-Bis-(1,1-dimethylethyl)-5-[(2-methoxyethoxy) methoxy]-2-pyrimidine carboxylic acid methyl ester
CID 54088131
4,6-Bis(1,1-dimethylethyl)-5-[(2-methoxyethoxy) methoxy]-2-pyrimidine carboxylic acid hydrazide
CID 67780415
4,6-Ditert-butyl-5-[1-(2-methoxyethoxy)ethoxy]-2-methylpyrimidine
CID 67871492
4,6-Ditert-butyl-5-[2-(2-methoxyethoxy)ethoxy]-2-methylpyrimidine
CID 67871495

Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbaldehyde?
The IUPAC name of 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbaldehyde (CID 19922992) is 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbaldehyde.
What is the SMILES notation for 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbaldehyde?
The canonical SMILES for 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbaldehyde is COCCOCOc1c(C(C)(C)C)nc(C=O)nc1C(C)(C)C.
What is the InChIKey of 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbaldehyde?
The InChIKey is CJCYKNBLUVGSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-16(2,3)14-13(23-11-22-9-8-21-7)15(17(4,5)6)19-12(10-20)18-14/h10H,8-9,11H2,1-7H3.
What are the key properties of 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbaldehyde?
4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbaldehyde has a molecular weight of 324.42 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbaldehyde is sourced from PubChem (CID 19922992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).