9-oxo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepine-10-carbaldehyde

C9H11N3O2 — CID 82402240

IUPAC9-oxo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepine-10-carbaldehyde
SMILESO=Cc1c2n(cnc1=O)CCCCN2
InChIInChI=1S/C9H11N3O2/c13-5-7-8-10-3-1-2-4-12(8)6-11-9(7)14/h5-6,10H,1-4H2
InChIKeyAZUKCQGMRRWFGA-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.26
Rot. Bonds1

About 9-oxo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepine-10-carbaldehyde

9-oxo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepine-10-carbaldehyde (PubChem CID 82402240) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 9-oxo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepine-10-carbaldehyde.

Molecular Properties

Compound Name9-oxo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepine-10-carbaldehyde
PubChem CID82402240
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name9-oxo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepine-10-carbaldehyde
SMILESO=Cc1c2n(cnc1=O)CCCCN2
InChIInChI=1S/C9H11N3O2/c13-5-7-8-10-3-1-2-4-12(8)6-11-9(7)14/h5-6,10H,1-4H2
InChIKeyAZUKCQGMRRWFGA-UHFFFAOYSA-N
XLogP0.26
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-oxo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepine-10-carbaldehyde?
The IUPAC name of 9-oxo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepine-10-carbaldehyde (CID 82402240) is 9-oxo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepine-10-carbaldehyde.
What is the SMILES notation for 9-oxo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepine-10-carbaldehyde?
The canonical SMILES for 9-oxo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepine-10-carbaldehyde is O=Cc1c2n(cnc1=O)CCCCN2.
What is the InChIKey of 9-oxo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepine-10-carbaldehyde?
The InChIKey is AZUKCQGMRRWFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c13-5-7-8-10-3-1-2-4-12(8)6-11-9(7)14/h5-6,10H,1-4H2.
What are the key properties of 9-oxo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepine-10-carbaldehyde?
9-oxo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepine-10-carbaldehyde has a molecular weight of 193.21 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepine-10-carbaldehyde is sourced from PubChem (CID 82402240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).