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

C18H30N2O5 — CID 54088131

IUPACmethyl 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylate
SMILESCOCCOCOc1c(C(C)(C)C)nc(C(=O)OC)nc1C(C)(C)C
InChIInChI=1S/C18H30N2O5/c1-17(2,3)13-12(25-11-24-10-9-22-7)14(18(4,5)6)20-15(19-13)16(21)23-8/h9-11H2,1-8H3
InChIKeyMRXXMTYOTJQCEW-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.86
Rot. Bonds7

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

methyl 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylate (PubChem CID 54088131) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylate
PubChem CID54088131
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Namemethyl 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylate
SMILESCOCCOCOc1c(C(C)(C)C)nc(C(=O)OC)nc1C(C)(C)C
InChIInChI=1S/C18H30N2O5/c1-17(2,3)13-12(25-11-24-10-9-22-7)14(18(4,5)6)20-15(19-13)16(21)23-8/h9-11H2,1-8H3
InChIKeyMRXXMTYOTJQCEW-UHFFFAOYSA-N
XLogP2.86
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylate?
The IUPAC name of methyl 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylate (CID 54088131) is methyl 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylate is COCCOCOc1c(C(C)(C)C)nc(C(=O)OC)nc1C(C)(C)C.
What is the InChIKey of methyl 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylate?
The InChIKey is MRXXMTYOTJQCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-17(2,3)13-12(25-11-24-10-9-22-7)14(18(4,5)6)20-15(19-13)16(21)23-8/h9-11H2,1-8H3.
What are the key properties of methyl 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylate?
methyl 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carboxylate is sourced from PubChem (CID 54088131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).