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

C16H28N6O2 — CID 75608282

IUPAC7-heptyl-3-methyl-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCN1C(NN=C(C)C)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H28N6O2/c1-5-6-7-8-9-10-22-12-13(17-15(22)20-19-11(2)3)21(4)16(24)18-14(12)23/h12-13H,5-10H2,1-4H3,(H,17,20)(H,18,23,24)
InChIKeyVGDOMMWOLGCWDC-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.49
Rot. Bonds7

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

7-heptyl-3-methyl-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione (PubChem CID 75608282) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 7-heptyl-3-methyl-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-heptyl-3-methyl-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
PubChem CID75608282
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Name7-heptyl-3-methyl-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCN1C(NN=C(C)C)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H28N6O2/c1-5-6-7-8-9-10-22-12-13(17-15(22)20-19-11(2)3)21(4)16(24)18-14(12)23/h12-13H,5-10H2,1-4H3,(H,17,20)(H,18,23,24)
InChIKeyVGDOMMWOLGCWDC-UHFFFAOYSA-N
XLogP1.49
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

7-Tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 58244996
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
3-Methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
CID 45022527
8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 45045930
8-Butyl-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 75609018

Frequently Asked Questions

What is the IUPAC name of 7-heptyl-3-methyl-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-heptyl-3-methyl-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione (CID 75608282) is 7-heptyl-3-methyl-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-heptyl-3-methyl-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-heptyl-3-methyl-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione is CCCCCCCN1C(NN=C(C)C)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 7-heptyl-3-methyl-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is VGDOMMWOLGCWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O2/c1-5-6-7-8-9-10-22-12-13(17-15(22)20-19-11(2)3)21(4)16(24)18-14(12)23/h12-13H,5-10H2,1-4H3,(H,17,20)(H,18,23,24).
What are the key properties of 7-heptyl-3-methyl-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione?
7-heptyl-3-methyl-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 336.44 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-heptyl-3-methyl-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 75608282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).