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

C17H27N3O3 — CID 19922986

IUPAC4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile
SMILESCOCCOCOc1c(C(C)(C)C)nc(C#N)nc1C(C)(C)C
InChIInChI=1S/C17H27N3O3/c1-16(2,3)14-13(23-11-22-9-8-21-7)15(17(4,5)6)20-12(10-18)19-14/h8-9,11H2,1-7H3
InChIKeyHBOHPZPATCYGNN-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.94
Rot. Bonds6

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

4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile (PubChem CID 19922986) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile
PubChem CID19922986
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile
SMILESCOCCOCOc1c(C(C)(C)C)nc(C#N)nc1C(C)(C)C
InChIInChI=1S/C17H27N3O3/c1-16(2,3)14-13(23-11-22-9-8-21-7)15(17(4,5)6)20-12(10-18)19-14/h8-9,11H2,1-7H3
InChIKeyHBOHPZPATCYGNN-UHFFFAOYSA-N
XLogP2.94
TPSA77.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.94
H-Bond Donors ≤ 50
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-carbonitrile?
The IUPAC name of 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile (CID 19922986) is 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile?
The canonical SMILES for 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile is COCCOCOc1c(C(C)(C)C)nc(C#N)nc1C(C)(C)C.
What is the InChIKey of 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile?
The InChIKey is HBOHPZPATCYGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-16(2,3)14-13(23-11-22-9-8-21-7)15(17(4,5)6)20-12(10-18)19-14/h8-9,11H2,1-7H3.
What are the key properties of 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile?
4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile has a molecular weight of 321.42 g/mol, XLogP of 2.94, 6 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-carbonitrile is sourced from PubChem (CID 19922986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).