5,6,7,8,9,9a-hexahydro-3H-pyrimido[4,5-d]azepine

C8H13N3 — CID 67370131

IUPAC5,6,7,8,9,9a-hexahydro-3H-pyrimido[4,5-d]azepine
SMILESC1=NC2CCNCCC2=CN1
InChIInChI=1S/C8H13N3/c1-3-9-4-2-8-7(1)5-10-6-11-8/h5-6,8-9H,1-4H2,(H,10,11)
InChIKeyCZEWKQAZUJQUDR-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.25
Rot. Bonds

About 5,6,7,8,9,9a-hexahydro-3H-pyrimido[4,5-d]azepine

5,6,7,8,9,9a-hexahydro-3H-pyrimido[4,5-d]azepine (PubChem CID 67370131) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 5,6,7,8,9,9a-hexahydro-3H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name5,6,7,8,9,9a-hexahydro-3H-pyrimido[4,5-d]azepine
PubChem CID67370131
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name5,6,7,8,9,9a-hexahydro-3H-pyrimido[4,5-d]azepine
SMILESC1=NC2CCNCCC2=CN1
InChIInChI=1S/C8H13N3/c1-3-9-4-2-8-7(1)5-10-6-11-8/h5-6,8-9H,1-4H2,(H,10,11)
InChIKeyCZEWKQAZUJQUDR-UHFFFAOYSA-N
XLogP0.25
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8,9,9a-hexahydro-3H-pyrimido[4,5-d]azepine?
The IUPAC name of 5,6,7,8,9,9a-hexahydro-3H-pyrimido[4,5-d]azepine (CID 67370131) is 5,6,7,8,9,9a-hexahydro-3H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 5,6,7,8,9,9a-hexahydro-3H-pyrimido[4,5-d]azepine?
The canonical SMILES for 5,6,7,8,9,9a-hexahydro-3H-pyrimido[4,5-d]azepine is C1=NC2CCNCCC2=CN1.
What is the InChIKey of 5,6,7,8,9,9a-hexahydro-3H-pyrimido[4,5-d]azepine?
The InChIKey is CZEWKQAZUJQUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3/c1-3-9-4-2-8-7(1)5-10-6-11-8/h5-6,8-9H,1-4H2,(H,10,11).
What are the key properties of 5,6,7,8,9,9a-hexahydro-3H-pyrimido[4,5-d]azepine?
5,6,7,8,9,9a-hexahydro-3H-pyrimido[4,5-d]azepine has a molecular weight of 151.21 g/mol, XLogP of 0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8,9,9a-hexahydro-3H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 67370131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).