4-[1-(2-aminopyrimidin-4-yl)-2-(2-methoxyethoxy)-1H-1,3-benzodiazol-6-yl]-2-(pyrimidin-2-yl)but-3-yn-2-ol

HCID 68181704
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Basic information

Standard SMILES
COCCOc1nc2ccc(C#CC(C)(O)c3ncccn3)cc2n1-c1ccnc(N)n1
InChIKey
AWEJDQSCXXMVBL-UHFFFAOYSA-N
Molecular formula
C22H21N7O3
Average molar mass
431.4 g/mol

Names & identifiers

Preferred name
4-[1-(2-aminopyrimidin-4-yl)-2-(2-methoxyethoxy)-1H-1,3-benzodiazol-6-yl]-2-(pyrimidin-2-yl)but-3-yn-2-ol
IUPAC
4-[3-(2-aminopyrimidin-4-yl)-2-(2-methoxyethoxy)benzimidazol-5-yl]-2-pyrimidin-2-ylbut-3-yn-2-ol

Names & synonyms

SCHEMBL11970690AWEJDQSCXXMVBL-UHFFFAOYSA-N4-[1-(2-aminopyrimidin-4-yl)-2-(2-methoxyethoxy)-1H-1,3-benzodiazol-6-yl]-2-(pyrimidin-2-yl)but-3-yn-2-ol

Database identifiers

PubChem CID
68181704

Properties

Computed structural properties

XLogP
1.2
Topological polar surface area
134 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
9
Rotatable bonds
8
Heavy atoms
32

Related reactions

2 records
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Compound notes

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