1-(4-imidazol-1-yl-6-methoxy-1,3,5-triazin-2-yl)azepane

C13H18N6O — CID 30106396

IUPAC1-(4-imidazol-1-yl-6-methoxy-1,3,5-triazin-2-yl)azepane
SMILESCOc1nc(N2CCCCCC2)nc(-n2ccnc2)n1
InChIInChI=1S/C13H18N6O/c1-20-13-16-11(18-7-4-2-3-5-8-18)15-12(17-13)19-9-6-14-10-19/h6,9-10H,2-5,7-8H2,1H3
InChIKeyOIQNRJIQZXMISN-UHFFFAOYSA-N
MW274.33 g/mol
LogP1.45
Rot. Bonds3

About 1-(4-imidazol-1-yl-6-methoxy-1,3,5-triazin-2-yl)azepane

1-(4-imidazol-1-yl-6-methoxy-1,3,5-triazin-2-yl)azepane (PubChem CID 30106396) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is 1-(4-imidazol-1-yl-6-methoxy-1,3,5-triazin-2-yl)azepane.

Molecular Properties

Compound Name1-(4-imidazol-1-yl-6-methoxy-1,3,5-triazin-2-yl)azepane
PubChem CID30106396
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name1-(4-imidazol-1-yl-6-methoxy-1,3,5-triazin-2-yl)azepane
SMILESCOc1nc(N2CCCCCC2)nc(-n2ccnc2)n1
InChIInChI=1S/C13H18N6O/c1-20-13-16-11(18-7-4-2-3-5-8-18)15-12(17-13)19-9-6-14-10-19/h6,9-10H,2-5,7-8H2,1H3
InChIKeyOIQNRJIQZXMISN-UHFFFAOYSA-N
XLogP1.45
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-imidazol-1-yl-6-methoxy-1,3,5-triazin-2-yl)azepane?
The IUPAC name of 1-(4-imidazol-1-yl-6-methoxy-1,3,5-triazin-2-yl)azepane (CID 30106396) is 1-(4-imidazol-1-yl-6-methoxy-1,3,5-triazin-2-yl)azepane.
What is the SMILES notation for 1-(4-imidazol-1-yl-6-methoxy-1,3,5-triazin-2-yl)azepane?
The canonical SMILES for 1-(4-imidazol-1-yl-6-methoxy-1,3,5-triazin-2-yl)azepane is COc1nc(N2CCCCCC2)nc(-n2ccnc2)n1.
What is the InChIKey of 1-(4-imidazol-1-yl-6-methoxy-1,3,5-triazin-2-yl)azepane?
The InChIKey is OIQNRJIQZXMISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-20-13-16-11(18-7-4-2-3-5-8-18)15-12(17-13)19-9-6-14-10-19/h6,9-10H,2-5,7-8H2,1H3.
What are the key properties of 1-(4-imidazol-1-yl-6-methoxy-1,3,5-triazin-2-yl)azepane?
1-(4-imidazol-1-yl-6-methoxy-1,3,5-triazin-2-yl)azepane has a molecular weight of 274.33 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-imidazol-1-yl-6-methoxy-1,3,5-triazin-2-yl)azepane is sourced from PubChem (CID 30106396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).