7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2,4-dione

C9H12N2O2 — CID 4085124

IUPAC7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2,4-dione
SMILESO=C1CC(=O)N2CCCCCC2=N1
InChIInChI=1S/C9H12N2O2/c12-8-6-9(13)11-5-3-1-2-4-7(11)10-8/h1-6H2
InChIKeyJHFBQUACMMBVQW-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.72
Rot. Bonds

About 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2,4-dione

7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2,4-dione (PubChem CID 4085124) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2,4-dione.

Molecular Properties

Compound Name7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2,4-dione
PubChem CID4085124
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2,4-dione
SMILESO=C1CC(=O)N2CCCCCC2=N1
InChIInChI=1S/C9H12N2O2/c12-8-6-9(13)11-5-3-1-2-4-7(11)10-8/h1-6H2
InChIKeyJHFBQUACMMBVQW-UHFFFAOYSA-N
XLogP0.72
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2,4-dione?
The IUPAC name of 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2,4-dione (CID 4085124) is 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2,4-dione.
What is the SMILES notation for 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2,4-dione?
The canonical SMILES for 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2,4-dione is O=C1CC(=O)N2CCCCCC2=N1.
What is the InChIKey of 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2,4-dione?
The InChIKey is JHFBQUACMMBVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c12-8-6-9(13)11-5-3-1-2-4-7(11)10-8/h1-6H2.
What are the key properties of 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2,4-dione?
7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2,4-dione has a molecular weight of 180.21 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2,4-dione is sourced from PubChem (CID 4085124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).