2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine carbonate

C10H16N2O3-2 — CID 131743032

IUPAC2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine carbonate
SMILESC1CCC2=NCCCN2CC1.O=C([O-])[O-]
InChIInChI=1S/C9H16N2.CH2O3/c1-2-5-9-10-6-4-8-11(9)7-3-1;2-1(3)4/h1-8H2;(H2,2,3,4)/p-2
InChIKeyLFMHQLUXCBPQFF-UHFFFAOYSA-L
MW212.25 g/mol
LogP-0.78
Rot. Bonds

About 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine carbonate

2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine carbonate (PubChem CID 131743032) has the molecular formula C10H16N2O3-2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine carbonate.

Molecular Properties

Compound Name2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine carbonate
PubChem CID131743032
Molecular FormulaC10H16N2O3-2
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine carbonate
SMILESC1CCC2=NCCCN2CC1.O=C([O-])[O-]
InChIInChI=1S/C9H16N2.CH2O3/c1-2-5-9-10-6-4-8-11(9)7-3-1;2-1(3)4/h1-8H2;(H2,2,3,4)/p-2
InChIKeyLFMHQLUXCBPQFF-UHFFFAOYSA-L
XLogP-0.78
TPSA78.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine carbonate?
The IUPAC name of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine carbonate (CID 131743032) is 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine carbonate.
What is the SMILES notation for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine carbonate?
The canonical SMILES for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine carbonate is C1CCC2=NCCCN2CC1.O=C([O-])[O-].
What is the InChIKey of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine carbonate?
The InChIKey is LFMHQLUXCBPQFF-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H16N2.CH2O3/c1-2-5-9-10-6-4-8-11(9)7-3-1;2-1(3)4/h1-8H2;(H2,2,3,4)/p-2.
What are the key properties of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine carbonate?
2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine carbonate has a molecular weight of 212.25 g/mol, XLogP of -0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine carbonate is sourced from PubChem (CID 131743032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).