4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)-2-methylpyrimidine

C17H30N2O3 — CID 19922990

IUPAC4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)-2-methylpyrimidine
SMILESCOCCOCOc1c(C(C)(C)C)nc(C)nc1C(C)(C)C
InChIInChI=1S/C17H30N2O3/c1-12-18-14(16(2,3)4)13(15(19-12)17(5,6)7)22-11-21-10-9-20-8/h9-11H2,1-8H3
InChIKeyOBXOEOUIVNZGRQ-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.38
Rot. Bonds6

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

4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)-2-methylpyrimidine (PubChem CID 19922990) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)-2-methylpyrimidine.

Molecular Properties

Compound Name4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)-2-methylpyrimidine
PubChem CID19922990
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)-2-methylpyrimidine
SMILESCOCCOCOc1c(C(C)(C)C)nc(C)nc1C(C)(C)C
InChIInChI=1S/C17H30N2O3/c1-12-18-14(16(2,3)4)13(15(19-12)17(5,6)7)22-11-21-10-9-20-8/h9-11H2,1-8H3
InChIKeyOBXOEOUIVNZGRQ-UHFFFAOYSA-N
XLogP3.38
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)-2-methylpyrimidine?
The IUPAC name of 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)-2-methylpyrimidine (CID 19922990) is 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)-2-methylpyrimidine.
What is the SMILES notation for 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)-2-methylpyrimidine?
The canonical SMILES for 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)-2-methylpyrimidine is COCCOCOc1c(C(C)(C)C)nc(C)nc1C(C)(C)C.
What is the InChIKey of 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)-2-methylpyrimidine?
The InChIKey is OBXOEOUIVNZGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-12-18-14(16(2,3)4)13(15(19-12)17(5,6)7)22-11-21-10-9-20-8/h9-11H2,1-8H3.
What are the key properties of 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)-2-methylpyrimidine?
4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)-2-methylpyrimidine has a molecular weight of 310.44 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)-2-methylpyrimidine is sourced from PubChem (CID 19922990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).