4-amino-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one

C7H8N4O2 — CID 67450168

IUPAC4-amino-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)NCCO2
InChIInChI=1S/C7H8N4O2/c8-5-4-6(12)9-1-2-13-7(4)11-3-10-5/h3H,1-2H2,(H,9,12)(H2,8,10,11)
InChIKeyRDGLADDXPVHWLF-UHFFFAOYSA-N
MW180.17 g/mol
LogP-0.82
Rot. Bonds

About 4-amino-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 67450168) has the molecular formula C7H8N4O2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 4-amino-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID67450168
Molecular FormulaC7H8N4O2
Molecular Weight180.17 g/mol
Exact Mass180.06
IUPAC Name4-amino-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)NCCO2
InChIInChI=1S/C7H8N4O2/c8-5-4-6(12)9-1-2-13-7(4)11-3-10-5/h3H,1-2H2,(H,9,12)(H2,8,10,11)
InChIKeyRDGLADDXPVHWLF-UHFFFAOYSA-N
XLogP-0.82
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one (CID 67450168) is 4-amino-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one is Nc1ncnc2c1C(=O)NCCO2.
What is the InChIKey of 4-amino-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is RDGLADDXPVHWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2/c8-5-4-6(12)9-1-2-13-7(4)11-3-10-5/h3H,1-2H2,(H,9,12)(H2,8,10,11).
What are the key properties of 4-amino-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 180.17 g/mol, XLogP of -0.82, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7,8-dihydro-6H-pyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 67450168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).