2-(3-imidazol-1-ylprop-1-ynyl)-4-methoxypyrimidine

C11H10N4O — CID 122242291

IUPAC2-(3-imidazol-1-ylprop-1-ynyl)-4-methoxypyrimidine
SMILESCOc1ccnc(C#CCn2ccnc2)n1
InChIInChI=1S/C11H10N4O/c1-16-11-4-5-13-10(14-11)3-2-7-15-8-6-12-9-15/h4-6,8-9H,7H2,1H3
InChIKeyANRINQXHFJQMIF-UHFFFAOYSA-N
MW214.23 g/mol
LogP0.73
Rot. Bonds2

About 2-(3-imidazol-1-ylprop-1-ynyl)-4-methoxypyrimidine

2-(3-imidazol-1-ylprop-1-ynyl)-4-methoxypyrimidine (PubChem CID 122242291) has the molecular formula C11H10N4O and a molecular weight of 214.23 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylprop-1-ynyl)-4-methoxypyrimidine.

Molecular Properties

Compound Name2-(3-imidazol-1-ylprop-1-ynyl)-4-methoxypyrimidine
PubChem CID122242291
Molecular FormulaC11H10N4O
Molecular Weight214.23 g/mol
Exact Mass214.09
IUPAC Name2-(3-imidazol-1-ylprop-1-ynyl)-4-methoxypyrimidine
SMILESCOc1ccnc(C#CCn2ccnc2)n1
InChIInChI=1S/C11H10N4O/c1-16-11-4-5-13-10(14-11)3-2-7-15-8-6-12-9-15/h4-6,8-9H,7H2,1H3
InChIKeyANRINQXHFJQMIF-UHFFFAOYSA-N
XLogP0.73
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(3-imidazol-1-ylprop-1-ynyl)-4-methoxypyrimidine?
The IUPAC name of 2-(3-imidazol-1-ylprop-1-ynyl)-4-methoxypyrimidine (CID 122242291) is 2-(3-imidazol-1-ylprop-1-ynyl)-4-methoxypyrimidine.
What is the SMILES notation for 2-(3-imidazol-1-ylprop-1-ynyl)-4-methoxypyrimidine?
The canonical SMILES for 2-(3-imidazol-1-ylprop-1-ynyl)-4-methoxypyrimidine is COc1ccnc(C#CCn2ccnc2)n1.
What is the InChIKey of 2-(3-imidazol-1-ylprop-1-ynyl)-4-methoxypyrimidine?
The InChIKey is ANRINQXHFJQMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O/c1-16-11-4-5-13-10(14-11)3-2-7-15-8-6-12-9-15/h4-6,8-9H,7H2,1H3.
What are the key properties of 2-(3-imidazol-1-ylprop-1-ynyl)-4-methoxypyrimidine?
2-(3-imidazol-1-ylprop-1-ynyl)-4-methoxypyrimidine has a molecular weight of 214.23 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylprop-1-ynyl)-4-methoxypyrimidine is sourced from PubChem (CID 122242291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).