1-but-3-ynyl-3,7-dimethyl-4,5,8,9-tetrahydropurine-2,6-dione

C11H16N4O2 — CID 154628690

IUPAC1-but-3-ynyl-3,7-dimethyl-4,5,8,9-tetrahydropurine-2,6-dione
SMILESC#CCCN1C(=O)C2C(NCN2C)N(C)C1=O
InChIInChI=1S/C11H16N4O2/c1-4-5-6-15-10(16)8-9(12-7-13(8)2)14(3)11(15)17/h1,8-9,12H,5-7H2,2-3H3
InChIKeyNQHKUFVVTDBSAX-UHFFFAOYSA-N
MW236.27 g/mol
LogP-0.91
Rot. Bonds2

About 1-but-3-ynyl-3,7-dimethyl-4,5,8,9-tetrahydropurine-2,6-dione

1-but-3-ynyl-3,7-dimethyl-4,5,8,9-tetrahydropurine-2,6-dione (PubChem CID 154628690) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-but-3-ynyl-3,7-dimethyl-4,5,8,9-tetrahydropurine-2,6-dione.

Molecular Properties

Compound Name1-but-3-ynyl-3,7-dimethyl-4,5,8,9-tetrahydropurine-2,6-dione
PubChem CID154628690
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name1-but-3-ynyl-3,7-dimethyl-4,5,8,9-tetrahydropurine-2,6-dione
SMILESC#CCCN1C(=O)C2C(NCN2C)N(C)C1=O
InChIInChI=1S/C11H16N4O2/c1-4-5-6-15-10(16)8-9(12-7-13(8)2)14(3)11(15)17/h1,8-9,12H,5-7H2,2-3H3
InChIKeyNQHKUFVVTDBSAX-UHFFFAOYSA-N
XLogP-0.91
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-but-3-ynyl-3,7-dimethyl-4,5,8,9-tetrahydropurine-2,6-dione with MolForge

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Related Compounds

2-(3,7-dimethyl-2,6-dioxo-4,5,8,9-tetrahydropurin-1-yl)acetic acid
CID 142662541
1-but-3-ynyl-3-methylpiperazine-2,6-dione
CID 66076454
3-but-3-ynyl-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552413
1-but-3-ynylpyrrolidine-2,5-dione
CID 11298061
1-but-3-ynylpyrrole-2,5-dione
CID 58805075
1-but-3-ynyl-3,3-dimethylpiperazine-2,6-dione
CID 66069047
1-but-3-ynyl-3-cyclopropyl-6-ethylpiperazine-2,5-dione
CID 64972450
1-but-3-ynyl-3-methyl-1,4-diazepane-2,5-dione
CID 64972576
4-but-3-ynyl-3-methylpiperazine-2,6-dione
CID 66075629
1-but-3-ynyl-5-methyl-1,3-diazinane-2,4-dione
CID 77069594
1-methyl-9-phenyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78211401
3-tert-butyl-1-but-3-ynylpiperazine-2,5-dione
CID 64972437

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-3,7-dimethyl-4,5,8,9-tetrahydropurine-2,6-dione?
The IUPAC name of 1-but-3-ynyl-3,7-dimethyl-4,5,8,9-tetrahydropurine-2,6-dione (CID 154628690) is 1-but-3-ynyl-3,7-dimethyl-4,5,8,9-tetrahydropurine-2,6-dione.
What is the SMILES notation for 1-but-3-ynyl-3,7-dimethyl-4,5,8,9-tetrahydropurine-2,6-dione?
The canonical SMILES for 1-but-3-ynyl-3,7-dimethyl-4,5,8,9-tetrahydropurine-2,6-dione is C#CCCN1C(=O)C2C(NCN2C)N(C)C1=O.
What is the InChIKey of 1-but-3-ynyl-3,7-dimethyl-4,5,8,9-tetrahydropurine-2,6-dione?
The InChIKey is NQHKUFVVTDBSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-4-5-6-15-10(16)8-9(12-7-13(8)2)14(3)11(15)17/h1,8-9,12H,5-7H2,2-3H3.
What are the key properties of 1-but-3-ynyl-3,7-dimethyl-4,5,8,9-tetrahydropurine-2,6-dione?
1-but-3-ynyl-3,7-dimethyl-4,5,8,9-tetrahydropurine-2,6-dione has a molecular weight of 236.27 g/mol, XLogP of -0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-3,7-dimethyl-4,5,8,9-tetrahydropurine-2,6-dione is sourced from PubChem (CID 154628690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).