3-tert-butyl-6,8-dihydro-5H-imidazo[4,5-d]diazepine-4,7-dione;(9-tert-butyl-2-hydrazinylpurin-6-yl)hydrazine

C19H30N12O2 — CID 161329317

IUPAC3-tert-butyl-6,8-dihydro-5H-imidazo[4,5-d]diazepine-4,7-dione;(9-tert-butyl-2-hydrazinylpurin-6-yl)hydrazine
SMILESCC(C)(C)n1cnc2c(NN)nc(NN)nc21.CC(C)(C)n1cnc2c1C(=O)NNC(=O)C2
InChIInChI=1S/C10H14N4O2.C9H16N8/c1-10(2,3)14-5-11-6-4-7(15)12-13-9(16)8(6)14;1-9(2,3)17-4-12-5-6(15-10)13-8(16-11)14-7(5)17/h5H,4H2,1-3H3,(H,12,15)(H,13,16);4H,10-11H2,1-3H3,(H2,13,14,15,16)
InChIKeyVLEXXZSZCFZGBS-UHFFFAOYSA-N
MW458.53 g/mol
LogP0.11
Rot. Bonds2

About 3-tert-butyl-6,8-dihydro-5H-imidazo[4,5-d]diazepine-4,7-dione;(9-tert-butyl-2-hydrazinylpurin-6-yl)hydrazine

3-tert-butyl-6,8-dihydro-5H-imidazo[4,5-d]diazepine-4,7-dione;(9-tert-butyl-2-hydrazinylpurin-6-yl)hydrazine (PubChem CID 161329317) has the molecular formula C19H30N12O2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 3-tert-butyl-6,8-dihydro-5H-imidazo[4,5-d]diazepine-4,7-dione;(9-tert-butyl-2-hydrazinylpurin-6-yl)hydrazine.

Molecular Properties

Compound Name3-tert-butyl-6,8-dihydro-5H-imidazo[4,5-d]diazepine-4,7-dione;(9-tert-butyl-2-hydrazinylpurin-6-yl)hydrazine
PubChem CID161329317
Molecular FormulaC19H30N12O2
Molecular Weight458.53 g/mol
Exact Mass458.26
IUPAC Name3-tert-butyl-6,8-dihydro-5H-imidazo[4,5-d]diazepine-4,7-dione;(9-tert-butyl-2-hydrazinylpurin-6-yl)hydrazine
SMILESCC(C)(C)n1cnc2c(NN)nc(NN)nc21.CC(C)(C)n1cnc2c1C(=O)NNC(=O)C2
InChIInChI=1S/C10H14N4O2.C9H16N8/c1-10(2,3)14-5-11-6-4-7(15)12-13-9(16)8(6)14;1-9(2,3)17-4-12-5-6(15-10)13-8(16-11)14-7(5)17/h5H,4H2,1-3H3,(H,12,15)(H,13,16);4H,10-11H2,1-3H3,(H2,13,14,15,16)
InChIKeyVLEXXZSZCFZGBS-UHFFFAOYSA-N
XLogP0.11
TPSA195.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500458.53
LogP ≤ 50.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6,8-dihydro-5H-imidazo[4,5-d]diazepine-4,7-dione;(9-tert-butyl-2-hydrazinylpurin-6-yl)hydrazine?
The IUPAC name of 3-tert-butyl-6,8-dihydro-5H-imidazo[4,5-d]diazepine-4,7-dione;(9-tert-butyl-2-hydrazinylpurin-6-yl)hydrazine (CID 161329317) is 3-tert-butyl-6,8-dihydro-5H-imidazo[4,5-d]diazepine-4,7-dione;(9-tert-butyl-2-hydrazinylpurin-6-yl)hydrazine.
What is the SMILES notation for 3-tert-butyl-6,8-dihydro-5H-imidazo[4,5-d]diazepine-4,7-dione;(9-tert-butyl-2-hydrazinylpurin-6-yl)hydrazine?
The canonical SMILES for 3-tert-butyl-6,8-dihydro-5H-imidazo[4,5-d]diazepine-4,7-dione;(9-tert-butyl-2-hydrazinylpurin-6-yl)hydrazine is CC(C)(C)n1cnc2c(NN)nc(NN)nc21.CC(C)(C)n1cnc2c1C(=O)NNC(=O)C2.
What is the InChIKey of 3-tert-butyl-6,8-dihydro-5H-imidazo[4,5-d]diazepine-4,7-dione;(9-tert-butyl-2-hydrazinylpurin-6-yl)hydrazine?
The InChIKey is VLEXXZSZCFZGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2.C9H16N8/c1-10(2,3)14-5-11-6-4-7(15)12-13-9(16)8(6)14;1-9(2,3)17-4-12-5-6(15-10)13-8(16-11)14-7(5)17/h5H,4H2,1-3H3,(H,12,15)(H,13,16);4H,10-11H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 3-tert-butyl-6,8-dihydro-5H-imidazo[4,5-d]diazepine-4,7-dione;(9-tert-butyl-2-hydrazinylpurin-6-yl)hydrazine?
3-tert-butyl-6,8-dihydro-5H-imidazo[4,5-d]diazepine-4,7-dione;(9-tert-butyl-2-hydrazinylpurin-6-yl)hydrazine has a molecular weight of 458.53 g/mol, XLogP of 0.11, 2 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6,8-dihydro-5H-imidazo[4,5-d]diazepine-4,7-dione;(9-tert-butyl-2-hydrazinylpurin-6-yl)hydrazine is sourced from PubChem (CID 161329317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).