4-tert-butyl-5-[1-(2-methoxyethoxy)ethoxy]pyrimidine-2-carbonitrile

C14H21N3O3 — CID 67877897

IUPAC4-tert-butyl-5-[1-(2-methoxyethoxy)ethoxy]pyrimidine-2-carbonitrile
SMILESCOCCOC(C)Oc1cnc(C#N)nc1C(C)(C)C
InChIInChI=1S/C14H21N3O3/c1-10(19-7-6-18-5)20-11-9-16-12(8-15)17-13(11)14(2,3)4/h9-10H,6-7H2,1-5H3
InChIKeyHAKZGYJTAZBQQB-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.03
Rot. Bonds6

About 4-tert-butyl-5-[1-(2-methoxyethoxy)ethoxy]pyrimidine-2-carbonitrile

4-tert-butyl-5-[1-(2-methoxyethoxy)ethoxy]pyrimidine-2-carbonitrile (PubChem CID 67877897) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-tert-butyl-5-[1-(2-methoxyethoxy)ethoxy]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-5-[1-(2-methoxyethoxy)ethoxy]pyrimidine-2-carbonitrile
PubChem CID67877897
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-tert-butyl-5-[1-(2-methoxyethoxy)ethoxy]pyrimidine-2-carbonitrile
SMILESCOCCOC(C)Oc1cnc(C#N)nc1C(C)(C)C
InChIInChI=1S/C14H21N3O3/c1-10(19-7-6-18-5)20-11-9-16-12(8-15)17-13(11)14(2,3)4/h9-10H,6-7H2,1-5H3
InChIKeyHAKZGYJTAZBQQB-UHFFFAOYSA-N
XLogP2.03
TPSA77.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.03
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'}

Analyze 4-tert-butyl-5-[1-(2-methoxyethoxy)ethoxy]pyrimidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-[1-(2-methoxyethoxy)ethoxy]pyrimidine-2-carbonitrile?
The IUPAC name of 4-tert-butyl-5-[1-(2-methoxyethoxy)ethoxy]pyrimidine-2-carbonitrile (CID 67877897) is 4-tert-butyl-5-[1-(2-methoxyethoxy)ethoxy]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-tert-butyl-5-[1-(2-methoxyethoxy)ethoxy]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-tert-butyl-5-[1-(2-methoxyethoxy)ethoxy]pyrimidine-2-carbonitrile is COCCOC(C)Oc1cnc(C#N)nc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-[1-(2-methoxyethoxy)ethoxy]pyrimidine-2-carbonitrile?
The InChIKey is HAKZGYJTAZBQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10(19-7-6-18-5)20-11-9-16-12(8-15)17-13(11)14(2,3)4/h9-10H,6-7H2,1-5H3.
What are the key properties of 4-tert-butyl-5-[1-(2-methoxyethoxy)ethoxy]pyrimidine-2-carbonitrile?
4-tert-butyl-5-[1-(2-methoxyethoxy)ethoxy]pyrimidine-2-carbonitrile has a molecular weight of 279.34 g/mol, XLogP of 2.03, 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-[1-(2-methoxyethoxy)ethoxy]pyrimidine-2-carbonitrile is sourced from PubChem (CID 67877897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).