5,8,9,10-tetrahydropyrimido[4,5-d]azocine

C9H11N3 — CID 154397752

IUPAC5,8,9,10-tetrahydropyrimido[4,5-d]azocine
SMILESC1=CNCCc2ncncc2C1
InChIInChI=1S/C9H11N3/c1-2-8-6-11-7-12-9(8)3-5-10-4-1/h1,4,6-7,10H,2-3,5H2
InChIKeyUJJAOHHANXGVFQ-UHFFFAOYSA-N
MW161.21 g/mol
LogP0.68
Rot. Bonds

About 5,8,9,10-tetrahydropyrimido[4,5-d]azocine

5,8,9,10-tetrahydropyrimido[4,5-d]azocine (PubChem CID 154397752) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 5,8,9,10-tetrahydropyrimido[4,5-d]azocine.

Molecular Properties

Compound Name5,8,9,10-tetrahydropyrimido[4,5-d]azocine
PubChem CID154397752
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name5,8,9,10-tetrahydropyrimido[4,5-d]azocine
SMILESC1=CNCCc2ncncc2C1
InChIInChI=1S/C9H11N3/c1-2-8-6-11-7-12-9(8)3-5-10-4-1/h1,4,6-7,10H,2-3,5H2
InChIKeyUJJAOHHANXGVFQ-UHFFFAOYSA-N
XLogP0.68
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,8,9,10-tetrahydropyrimido[4,5-d]azocine?
The IUPAC name of 5,8,9,10-tetrahydropyrimido[4,5-d]azocine (CID 154397752) is 5,8,9,10-tetrahydropyrimido[4,5-d]azocine.
What is the SMILES notation for 5,8,9,10-tetrahydropyrimido[4,5-d]azocine?
The canonical SMILES for 5,8,9,10-tetrahydropyrimido[4,5-d]azocine is C1=CNCCc2ncncc2C1.
What is the InChIKey of 5,8,9,10-tetrahydropyrimido[4,5-d]azocine?
The InChIKey is UJJAOHHANXGVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-2-8-6-11-7-12-9(8)3-5-10-4-1/h1,4,6-7,10H,2-3,5H2.
What are the key properties of 5,8,9,10-tetrahydropyrimido[4,5-d]azocine?
5,8,9,10-tetrahydropyrimido[4,5-d]azocine has a molecular weight of 161.21 g/mol, XLogP of 0.68, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,9,10-tetrahydropyrimido[4,5-d]azocine is sourced from PubChem (CID 154397752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).