4-tert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile

C13H19N3O3 — CID 19007145

IUPAC4-tert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile
SMILESCOCCOCOc1cnc(C#N)nc1C(C)(C)C
InChIInChI=1S/C13H19N3O3/c1-13(2,3)12-10(8-15-11(7-14)16-12)19-9-18-6-5-17-4/h8H,5-6,9H2,1-4H3
InChIKeyAOLADOAWWZOHFT-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.65
Rot. Bonds6

About 4-tert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile

4-tert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile (PubChem CID 19007145) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-tert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile
PubChem CID19007145
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name4-tert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile
SMILESCOCCOCOc1cnc(C#N)nc1C(C)(C)C
InChIInChI=1S/C13H19N3O3/c1-13(2,3)12-10(8-15-11(7-14)16-12)19-9-18-6-5-17-4/h8H,5-6,9H2,1-4H3
InChIKeyAOLADOAWWZOHFT-UHFFFAOYSA-N
XLogP1.65
TPSA77.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.65
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-tert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile?
The IUPAC name of 4-tert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile (CID 19007145) is 4-tert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-tert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-tert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile is COCCOCOc1cnc(C#N)nc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile?
The InChIKey is AOLADOAWWZOHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2,3)12-10(8-15-11(7-14)16-12)19-9-18-6-5-17-4/h8H,5-6,9H2,1-4H3.
What are the key properties of 4-tert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile?
4-tert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile has a molecular weight of 265.31 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbonitrile is sourced from PubChem (CID 19007145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).