1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione

C15H20F3N6O3+ — CID 75355061

IUPAC1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2CC(=O)N2CCN(CC(F)(F)F)CC2)N(C)C1=O
InChIInChI=1S/C15H20F3N6O3/c1-20-12-11(13(26)21(2)14(20)27)24(9-19-12)7-10(25)23-5-3-22(4-6-23)8-15(16,17)18/h9,11H,3-8H2,1-2H3/q+1
InChIKeyXFTOPKYPZXLFQS-UHFFFAOYSA-N
MW389.36 g/mol
LogP-0.96
Rot. Bonds3

About 1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione

1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione (PubChem CID 75355061) has the molecular formula C15H20F3N6O3+ and a molecular weight of 389.36 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione
PubChem CID75355061
Molecular FormulaC15H20F3N6O3+
Molecular Weight389.36 g/mol
Exact Mass389.15
IUPAC Name1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2CC(=O)N2CCN(CC(F)(F)F)CC2)N(C)C1=O
InChIInChI=1S/C15H20F3N6O3/c1-20-12-11(13(26)21(2)14(20)27)24(9-19-12)7-10(25)23-5-3-22(4-6-23)8-15(16,17)18/h9,11H,3-8H2,1-2H3/q+1
InChIKeyXFTOPKYPZXLFQS-UHFFFAOYSA-N
XLogP-0.96
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione (CID 75355061) is 1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC=[N+]2CC(=O)N2CCN(CC(F)(F)F)CC2)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione?
The InChIKey is XFTOPKYPZXLFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N6O3/c1-20-12-11(13(26)21(2)14(20)27)24(9-19-12)7-10(25)23-5-3-22(4-6-23)8-15(16,17)18/h9,11H,3-8H2,1-2H3/q+1.
What are the key properties of 1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione has a molecular weight of 389.36 g/mol, XLogP of -0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 75355061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).