9H-pyrimido[4,5-e][1,4]diazepine

C7H6N4 — CID 45080347

IUPAC9H-pyrimido[4,5-e][1,4]diazepine
SMILESC1=CNc2ncncc2C=N1
InChIInChI=1S/C7H6N4/c1-2-10-7-6(3-8-1)4-9-5-11-7/h1-5H,(H,9,10,11)
InChIKeyUFUOHTTUDYJXIK-UHFFFAOYSA-N
MW146.15 g/mol
LogP0.79
Rot. Bonds

About 9H-pyrimido[4,5-e][1,4]diazepine

9H-pyrimido[4,5-e][1,4]diazepine (PubChem CID 45080347) has the molecular formula C7H6N4 and a molecular weight of 146.15 g/mol. Its IUPAC name is 9H-pyrimido[4,5-e][1,4]diazepine.

Molecular Properties

Compound Name9H-pyrimido[4,5-e][1,4]diazepine
PubChem CID45080347
Molecular FormulaC7H6N4
Molecular Weight146.15 g/mol
Exact Mass146.06
IUPAC Name9H-pyrimido[4,5-e][1,4]diazepine
SMILESC1=CNc2ncncc2C=N1
InChIInChI=1S/C7H6N4/c1-2-10-7-6(3-8-1)4-9-5-11-7/h1-5H,(H,9,10,11)
InChIKeyUFUOHTTUDYJXIK-UHFFFAOYSA-N
XLogP0.79
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9H-pyrimido[4,5-e][1,4]diazepine?
The IUPAC name of 9H-pyrimido[4,5-e][1,4]diazepine (CID 45080347) is 9H-pyrimido[4,5-e][1,4]diazepine.
What is the SMILES notation for 9H-pyrimido[4,5-e][1,4]diazepine?
The canonical SMILES for 9H-pyrimido[4,5-e][1,4]diazepine is C1=CNc2ncncc2C=N1.
What is the InChIKey of 9H-pyrimido[4,5-e][1,4]diazepine?
The InChIKey is UFUOHTTUDYJXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4/c1-2-10-7-6(3-8-1)4-9-5-11-7/h1-5H,(H,9,10,11).
What are the key properties of 9H-pyrimido[4,5-e][1,4]diazepine?
9H-pyrimido[4,5-e][1,4]diazepine has a molecular weight of 146.15 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-pyrimido[4,5-e][1,4]diazepine is sourced from PubChem (CID 45080347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).