3-methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione

C14H24N6O2 — CID 45022527

IUPAC3-methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
SMILESCC(C)=NNC1=NC2C(C(=O)NC(=O)N2C)N1CCC(C)C
InChIInChI=1S/C14H24N6O2/c1-8(2)6-7-20-10-11(15-13(20)18-17-9(3)4)19(5)14(22)16-12(10)21/h8,10-11H,6-7H2,1-5H3,(H,15,18)(H,16,21,22)
InChIKeyBCUPOGFMOQJIJP-UHFFFAOYSA-N
MW308.39 g/mol
LogP0.57
Rot. Bonds4

About 3-methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione

3-methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione (PubChem CID 45022527) has the molecular formula C14H24N6O2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 3-methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
PubChem CID45022527
Molecular FormulaC14H24N6O2
Molecular Weight308.39 g/mol
Exact Mass308.20
IUPAC Name3-methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
SMILESCC(C)=NNC1=NC2C(C(=O)NC(=O)N2C)N1CCC(C)C
InChIInChI=1S/C14H24N6O2/c1-8(2)6-7-20-10-11(15-13(20)18-17-9(3)4)19(5)14(22)16-12(10)21/h8,10-11H,6-7H2,1-5H3,(H,15,18)(H,16,21,22)
InChIKeyBCUPOGFMOQJIJP-UHFFFAOYSA-N
XLogP0.57
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(2-methylbutyl)acetamide
CID 54760769
7-Tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 58244996
1,8-dimethyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 59525151
7-Ethyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 68345617
Ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 143778550
Ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 143778578
(4S,5R)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 1491854
(4S,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 1491855
(4R,5R)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 1491856
(4R,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 1491857
1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 4137411
8-methyl-1,3-bis(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 9882161

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione (CID 45022527) is 3-methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione is CC(C)=NNC1=NC2C(C(=O)NC(=O)N2C)N1CCC(C)C.
What is the InChIKey of 3-methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is BCUPOGFMOQJIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O2/c1-8(2)6-7-20-10-11(15-13(20)18-17-9(3)4)19(5)14(22)16-12(10)21/h8,10-11H,6-7H2,1-5H3,(H,15,18)(H,16,21,22).
What are the key properties of 3-methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione?
3-methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 308.39 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 45022527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).