5,7,7,9-tetramethylpyrimido[4,5-b][1,4]diazepine-6,8-dione

C11H14N4O2 — CID 10331588

IUPAC5,7,7,9-tetramethylpyrimido[4,5-b][1,4]diazepine-6,8-dione
SMILESCN1C(=O)C(C)(C)C(=O)N(C)c2ncncc21
InChIInChI=1S/C11H14N4O2/c1-11(2)9(16)14(3)7-5-12-6-13-8(7)15(4)10(11)17/h5-6H,1-4H3
InChIKeyVYVJSXDENHLCGX-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.44
Rot. Bonds

About 5,7,7,9-tetramethylpyrimido[4,5-b][1,4]diazepine-6,8-dione

5,7,7,9-tetramethylpyrimido[4,5-b][1,4]diazepine-6,8-dione (PubChem CID 10331588) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 5,7,7,9-tetramethylpyrimido[4,5-b][1,4]diazepine-6,8-dione.

Molecular Properties

Compound Name5,7,7,9-tetramethylpyrimido[4,5-b][1,4]diazepine-6,8-dione
PubChem CID10331588
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name5,7,7,9-tetramethylpyrimido[4,5-b][1,4]diazepine-6,8-dione
SMILESCN1C(=O)C(C)(C)C(=O)N(C)c2ncncc21
InChIInChI=1S/C11H14N4O2/c1-11(2)9(16)14(3)7-5-12-6-13-8(7)15(4)10(11)17/h5-6H,1-4H3
InChIKeyVYVJSXDENHLCGX-UHFFFAOYSA-N
XLogP0.44
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,3,3-trimethylpyrrolo[3,2-c]pyridin-2-one
CID 21300254
5,7,7-trimethyl-6H-pyrrolo[3,2-d]pyrimidine
CID 21300207
6,7,7-trimethylpyrrolo[3,4-d]pyrimidin-5-one
CID 21300280
1,3,3-trimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one
CID 86581051
1,3,5,5-tetramethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 12636592
5,5,7-trimethyl-2-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-one
CID 24988082
1,3,3,4-tetramethylquinoxalin-2-one
CID 121015533
3,3,5-trimethyl-1H-1,5-benzodiazepine-2,4-dione;hydrochloride
CID 172764776
6-amino-1,3,3-trimethylpyrrolo[2,3-b]pyridin-2-one
CID 90047522
3,3-dimethyl-6-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,2-c]pyridin-2-one;1,3,3-trimethyl-6-(2-methyl-4-pyridinyl)pyrrolo[3,2-c]pyridin-2-one
CID 158411234
(6aS)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;(6aR)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;methane
CID 162104968
5,6-diamino-1,3,3-trimethylindol-2-one
CID 23092656

Frequently Asked Questions

What is the IUPAC name of 5,7,7,9-tetramethylpyrimido[4,5-b][1,4]diazepine-6,8-dione?
The IUPAC name of 5,7,7,9-tetramethylpyrimido[4,5-b][1,4]diazepine-6,8-dione (CID 10331588) is 5,7,7,9-tetramethylpyrimido[4,5-b][1,4]diazepine-6,8-dione.
What is the SMILES notation for 5,7,7,9-tetramethylpyrimido[4,5-b][1,4]diazepine-6,8-dione?
The canonical SMILES for 5,7,7,9-tetramethylpyrimido[4,5-b][1,4]diazepine-6,8-dione is CN1C(=O)C(C)(C)C(=O)N(C)c2ncncc21.
What is the InChIKey of 5,7,7,9-tetramethylpyrimido[4,5-b][1,4]diazepine-6,8-dione?
The InChIKey is VYVJSXDENHLCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-11(2)9(16)14(3)7-5-12-6-13-8(7)15(4)10(11)17/h5-6H,1-4H3.
What are the key properties of 5,7,7,9-tetramethylpyrimido[4,5-b][1,4]diazepine-6,8-dione?
5,7,7,9-tetramethylpyrimido[4,5-b][1,4]diazepine-6,8-dione has a molecular weight of 234.26 g/mol, XLogP of 0.44, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,7,9-tetramethylpyrimido[4,5-b][1,4]diazepine-6,8-dione is sourced from PubChem (CID 10331588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).