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

C17H28N2O5 — CID 19922982

IUPAC4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylic acid
SMILESCOCCOCOc1c(C(C)(C)C)nc(C(=O)O)nc1C(C)(C)C
InChIInChI=1S/C17H28N2O5/c1-16(2,3)12-11(24-10-23-9-8-22-7)13(17(4,5)6)19-14(18-12)15(20)21/h8-10H2,1-7H3,(H,20,21)
InChIKeyZSSFZMXCWKOTIO-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.77
Rot. Bonds7

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

4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylic acid (PubChem CID 19922982) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylic acid
PubChem CID19922982
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Name4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylic acid
SMILESCOCCOCOc1c(C(C)(C)C)nc(C(=O)O)nc1C(C)(C)C
InChIInChI=1S/C17H28N2O5/c1-16(2,3)12-11(24-10-23-9-8-22-7)13(17(4,5)6)19-14(18-12)15(20)21/h8-10H2,1-7H3,(H,20,21)
InChIKeyZSSFZMXCWKOTIO-UHFFFAOYSA-N
XLogP2.77
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)pyrimidine-2-carboxylic acid?
The IUPAC name of 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylic acid (CID 19922982) is 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylic acid?
The canonical SMILES for 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylic acid is COCCOCOc1c(C(C)(C)C)nc(C(=O)O)nc1C(C)(C)C.
What is the InChIKey of 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylic acid?
The InChIKey is ZSSFZMXCWKOTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-16(2,3)12-11(24-10-23-9-8-22-7)13(17(4,5)6)19-14(18-12)15(20)21/h8-10H2,1-7H3,(H,20,21).
What are the key properties of 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylic acid?
4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylic acid has a molecular weight of 340.42 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 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-carboxylic acid is sourced from PubChem (CID 19922982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).