2,6-bis(but-2-enyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

C16H21N5O2 — CID 71964028

IUPAC2,6-bis(but-2-enyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC=CCN1CCn2c1nc1c2c(=O)n(CC=CC)c(=O)n1C
InChIInChI=1S/C16H21N5O2/c1-4-6-8-19-10-11-20-12-13(17-15(19)20)18(3)16(23)21(14(12)22)9-7-5-2/h4-7H,8-11H2,1-3H3
InChIKeyPQCLUXROBSBPIN-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.87
Rot. Bonds4

About 2,6-bis(but-2-enyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

2,6-bis(but-2-enyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 71964028) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 2,6-bis(but-2-enyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2,6-bis(but-2-enyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID71964028
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name2,6-bis(but-2-enyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC=CCN1CCn2c1nc1c2c(=O)n(CC=CC)c(=O)n1C
InChIInChI=1S/C16H21N5O2/c1-4-6-8-19-10-11-20-12-13(17-15(19)20)18(3)16(23)21(14(12)22)9-7-5-2/h4-7H,8-11H2,1-3H3
InChIKeyPQCLUXROBSBPIN-UHFFFAOYSA-N
XLogP0.87
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,6-bis(but-2-enyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

7-[(E)-but-2-enyl]-3-tert-butyl-1-ethyl-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 82018517
3-[(E)-but-2-enyl]-9-(3-chloro-4-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 44903828
1-[(E)-but-2-enyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855837
4-methyl-6-phenyl-2-[(E)-3-phenylprop-2-enyl]-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 6228817
7-[(E)-but-2-enyl]-1-(2-ethoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610387
1-[(E)-but-2-enyl]-8-(3,5-diethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione
CID 16856733
7-[(E)-but-2-enyl]-3,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16615109
(4R)-7-[(E)-but-2-enyl]-3,4,9-trimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476306
6-benzyl-4-methyl-2-propyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 22549989
9-benzyl-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3843706
6-(2,5-dimethylphenyl)-4-methyl-2-[(E)-3-phenylprop-2-enyl]-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16626058
1-[(E)-but-2-enyl]-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16623635

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(but-2-enyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2,6-bis(but-2-enyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 71964028) is 2,6-bis(but-2-enyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2,6-bis(but-2-enyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2,6-bis(but-2-enyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is CC=CCN1CCn2c1nc1c2c(=O)n(CC=CC)c(=O)n1C.
What is the InChIKey of 2,6-bis(but-2-enyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is PQCLUXROBSBPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-4-6-8-19-10-11-20-12-13(17-15(19)20)18(3)16(23)21(14(12)22)9-7-5-2/h4-7H,8-11H2,1-3H3.
What are the key properties of 2,6-bis(but-2-enyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
2,6-bis(but-2-enyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 315.38 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(but-2-enyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 71964028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).