pyrimido[4,5-b][1,4]oxazepine

C7H5N3O — CID 45080248

IUPACpyrimido[4,5-b][1,4]oxazepine
SMILESC1=COc2ncncc2N=C1
InChIInChI=1S/C7H5N3O/c1-2-9-6-4-8-5-10-7(6)11-3-1/h1-5H
InChIKeySHQVWBZVMFPCFZ-UHFFFAOYSA-N
MW147.14 g/mol
LogP1.09
Rot. Bonds

About pyrimido[4,5-b][1,4]oxazepine

pyrimido[4,5-b][1,4]oxazepine (PubChem CID 45080248) has the molecular formula C7H5N3O and a molecular weight of 147.14 g/mol. Its IUPAC name is pyrimido[4,5-b][1,4]oxazepine.

Molecular Properties

Compound Namepyrimido[4,5-b][1,4]oxazepine
PubChem CID45080248
Molecular FormulaC7H5N3O
Molecular Weight147.14 g/mol
Exact Mass147.04
IUPAC Namepyrimido[4,5-b][1,4]oxazepine
SMILESC1=COc2ncncc2N=C1
InChIInChI=1S/C7H5N3O/c1-2-9-6-4-8-5-10-7(6)11-3-1/h1-5H
InChIKeySHQVWBZVMFPCFZ-UHFFFAOYSA-N
XLogP1.09
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.14
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

pyrimido[5,4-b][1,4]oxazepine
CID 45080290
2,8,10-triazabicyclo[5.4.0]undeca-1(11),2,3,5,7,9-hexaene
CID 134572837
8-methylidene-7H-pyrimido[5,4-d]pyrimidine
CID 156641513
2-(7H-purin-8-yl)ethanamine
CID 83671812
6,7,7-trimethyl-8H-pteridine
CID 45099654
7,7-dimethylpyrimido[5,4-e][1,4]diazepine
CID 142157693
thiadiazolo[5,4-d]pyrimidine 3,3-dioxide
CID 69334490
8-methyl-8λ4,9-dithia-2,4,7-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene
CID 173233981
3,5-dioxa-8,10-diazatricyclo[5.4.0.02,6]undeca-1(11),2(6),7,9-tetraene
CID 131852954
2-methyl-3,4-dihydro-2H-pyrimido[5,4-e][1,3]oxazine
CID 175727535
ethane;3-methyl-2H-pyrazolo[4,3-d]pyrimidine
CID 143903022
2-methyl-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one
CID 175727554

Frequently Asked Questions

What is the IUPAC name of pyrimido[4,5-b][1,4]oxazepine?
The IUPAC name of pyrimido[4,5-b][1,4]oxazepine (CID 45080248) is pyrimido[4,5-b][1,4]oxazepine.
What is the SMILES notation for pyrimido[4,5-b][1,4]oxazepine?
The canonical SMILES for pyrimido[4,5-b][1,4]oxazepine is C1=COc2ncncc2N=C1.
What is the InChIKey of pyrimido[4,5-b][1,4]oxazepine?
The InChIKey is SHQVWBZVMFPCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O/c1-2-9-6-4-8-5-10-7(6)11-3-1/h1-5H.
What are the key properties of pyrimido[4,5-b][1,4]oxazepine?
pyrimido[4,5-b][1,4]oxazepine has a molecular weight of 147.14 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimido[4,5-b][1,4]oxazepine is sourced from PubChem (CID 45080248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).