4-[3-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)benzimidazol-5-yl]-2-methylbut-3-yn-2-ol

C17H19N7O — CID 72725813

IUPAC4-[3-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)benzimidazol-5-yl]-2-methylbut-3-yn-2-ol
SMILESCCNc1nc2ccc(C#CC(C)(C)O)cc2n1-c1ncnc(N)n1
InChIInChI=1S/C17H19N7O/c1-4-19-15-22-12-6-5-11(7-8-17(2,3)25)9-13(12)24(15)16-21-10-20-14(18)23-16/h5-6,9-10,25H,4H2,1-3H3,(H,19,22)(H2,18,20,21,23)
InChIKeyNDZPPXQOOUNQTQ-UHFFFAOYSA-N
MW337.39 g/mol
LogP1.35
Rot. Bonds3

About 4-[3-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)benzimidazol-5-yl]-2-methylbut-3-yn-2-ol

4-[3-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)benzimidazol-5-yl]-2-methylbut-3-yn-2-ol (PubChem CID 72725813) has the molecular formula C17H19N7O and a molecular weight of 337.39 g/mol. Its IUPAC name is 4-[3-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)benzimidazol-5-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)benzimidazol-5-yl]-2-methylbut-3-yn-2-ol
PubChem CID72725813
Molecular FormulaC17H19N7O
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name4-[3-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)benzimidazol-5-yl]-2-methylbut-3-yn-2-ol
SMILESCCNc1nc2ccc(C#CC(C)(C)O)cc2n1-c1ncnc(N)n1
InChIInChI=1S/C17H19N7O/c1-4-19-15-22-12-6-5-11(7-8-17(2,3)25)9-13(12)24(15)16-21-10-20-14(18)23-16/h5-6,9-10,25H,4H2,1-3H3,(H,19,22)(H2,18,20,21,23)
InChIKeyNDZPPXQOOUNQTQ-UHFFFAOYSA-N
XLogP1.35
TPSA114.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)benzimidazol-5-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)benzimidazol-5-yl]-2-methylbut-3-yn-2-ol (CID 72725813) is 4-[3-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)benzimidazol-5-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)benzimidazol-5-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)benzimidazol-5-yl]-2-methylbut-3-yn-2-ol is CCNc1nc2ccc(C#CC(C)(C)O)cc2n1-c1ncnc(N)n1.
What is the InChIKey of 4-[3-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)benzimidazol-5-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is NDZPPXQOOUNQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O/c1-4-19-15-22-12-6-5-11(7-8-17(2,3)25)9-13(12)24(15)16-21-10-20-14(18)23-16/h5-6,9-10,25H,4H2,1-3H3,(H,19,22)(H2,18,20,21,23).
What are the key properties of 4-[3-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)benzimidazol-5-yl]-2-methylbut-3-yn-2-ol?
4-[3-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)benzimidazol-5-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 337.39 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)benzimidazol-5-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 72725813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).