7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C13H12N4O2 — CID 175865266

IUPAC7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(Nc3cncnc3)cc21
InChIInChI=1S/C13H12N4O2/c18-13-11-5-9(17-10-6-14-8-15-7-10)1-2-12(11)19-4-3-16-13/h1-2,5-8,17H,3-4H2,(H,16,18)
InChIKeyLGETUGVTTCUFQQ-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.34
Rot. Bonds2

About 7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 175865266) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID175865266
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(Nc3cncnc3)cc21
InChIInChI=1S/C13H12N4O2/c18-13-11-5-9(17-10-6-14-8-15-7-10)1-2-12(11)19-4-3-16-13/h1-2,5-8,17H,3-4H2,(H,16,18)
InChIKeyLGETUGVTTCUFQQ-UHFFFAOYSA-N
XLogP1.34
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 175865266) is 7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is O=C1NCCOc2ccc(Nc3cncnc3)cc21.
What is the InChIKey of 7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is LGETUGVTTCUFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c18-13-11-5-9(17-10-6-14-8-15-7-10)1-2-12(11)19-4-3-16-13/h1-2,5-8,17H,3-4H2,(H,16,18).
What are the key properties of 7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 256.26 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 175865266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).