5,6,8,9-tetrahydropyrimido[4,5-e][1,4]diazepin-7-one

C7H8N4O — CID 57418176

IUPAC5,6,8,9-tetrahydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESO=C1CNc2ncncc2CN1
InChIInChI=1S/C7H8N4O/c12-6-3-10-7-5(2-9-6)1-8-4-11-7/h1,4H,2-3H2,(H,9,12)(H,8,10,11)
InChIKeyQQUGKNCAWWJPFP-UHFFFAOYSA-N
MW164.17 g/mol
LogP-0.48
Rot. Bonds

About 5,6,8,9-tetrahydropyrimido[4,5-e][1,4]diazepin-7-one

5,6,8,9-tetrahydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 57418176) has the molecular formula C7H8N4O and a molecular weight of 164.17 g/mol. Its IUPAC name is 5,6,8,9-tetrahydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name5,6,8,9-tetrahydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID57418176
Molecular FormulaC7H8N4O
Molecular Weight164.17 g/mol
Exact Mass164.07
IUPAC Name5,6,8,9-tetrahydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESO=C1CNc2ncncc2CN1
InChIInChI=1S/C7H8N4O/c12-6-3-10-7-5(2-9-6)1-8-4-11-7/h1,4H,2-3H2,(H,9,12)(H,8,10,11)
InChIKeyQQUGKNCAWWJPFP-UHFFFAOYSA-N
XLogP-0.48
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.17
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6,8,9-tetrahydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 5,6,8,9-tetrahydropyrimido[4,5-e][1,4]diazepin-7-one (CID 57418176) is 5,6,8,9-tetrahydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 5,6,8,9-tetrahydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 5,6,8,9-tetrahydropyrimido[4,5-e][1,4]diazepin-7-one is O=C1CNc2ncncc2CN1.
What is the InChIKey of 5,6,8,9-tetrahydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is QQUGKNCAWWJPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O/c12-6-3-10-7-5(2-9-6)1-8-4-11-7/h1,4H,2-3H2,(H,9,12)(H,8,10,11).
What are the key properties of 5,6,8,9-tetrahydropyrimido[4,5-e][1,4]diazepin-7-one?
5,6,8,9-tetrahydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 164.17 g/mol, XLogP of -0.48, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,8,9-tetrahydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 57418176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).