pyrimido[4,5-b][1,4]benzoxazepin-4-amine

C11H8N4O — CID 13404544

IUPACpyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESNc1ncnc2c1N=Cc1ccccc1O2
InChIInChI=1S/C11H8N4O/c12-10-9-11(15-6-14-10)16-8-4-2-1-3-7(8)5-13-9/h1-6H,(H2,12,14,15)
InChIKeyZUKGHZZWHFIPRH-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.92
Rot. Bonds

About pyrimido[4,5-b][1,4]benzoxazepin-4-amine

pyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 13404544) has the molecular formula C11H8N4O and a molecular weight of 212.21 g/mol. Its IUPAC name is pyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound Namepyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID13404544
Molecular FormulaC11H8N4O
Molecular Weight212.21 g/mol
Exact Mass212.07
IUPAC Namepyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESNc1ncnc2c1N=Cc1ccccc1O2
InChIInChI=1S/C11H8N4O/c12-10-9-11(15-6-14-10)16-8-4-2-1-3-7(8)5-13-9/h1-6H,(H2,12,14,15)
InChIKeyZUKGHZZWHFIPRH-UHFFFAOYSA-N
XLogP1.92
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-phenylpyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 658412
6-(4-Ethylphenoxy)-5-nitropyrimidin-4-amine
CID 2960274
6-(4-Methylphenoxy)-5-nitropyrimidin-4-amine
CID 3454625
5-Nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine
CID 3624346
8-Bromo-4-morpholinobenzo[f]pyrimido[4,5-b][1,4]oxazepine
CID 658391
N-benzylpyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 659753
2,5,6-Triamino-4-Benzyloxypyrimidine
CID 9816044
2-Amino-4-benzyloxy-5-nitropyrimidine
CID 10263922
6-(4-Ethylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine
CID 58909623
7,7-Dimethyl-6-(4-phenylphenyl)pyrimido[4,5-b][1,4]oxazin-4-amine
CID 58909745
6-(4-Butylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine
CID 58909771
7,7-Dimethyl-6-(4-propylphenyl)pyrimido[4,5-b][1,4]oxazin-4-amine
CID 58909777

Frequently Asked Questions

What is the IUPAC name of pyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of pyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 13404544) is pyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for pyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for pyrimido[4,5-b][1,4]benzoxazepin-4-amine is Nc1ncnc2c1N=Cc1ccccc1O2.
What is the InChIKey of pyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is ZUKGHZZWHFIPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O/c12-10-9-11(15-6-14-10)16-8-4-2-1-3-7(8)5-13-9/h1-6H,(H2,12,14,15).
What are the key properties of pyrimido[4,5-b][1,4]benzoxazepin-4-amine?
pyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 212.21 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 13404544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).