3,7-dimethyl-1-phenacyl-8-piperazin-1-ium-1-ylidene-5H-purine-2,6-dione

C19H23N6O3+ — CID 75118152

IUPAC3,7-dimethyl-1-phenacyl-8-piperazin-1-ium-1-ylidene-5H-purine-2,6-dione
SMILESCN1C(=O)N(CC(=O)c2ccccc2)C(=O)C2C1=NC(=[N+]1CCNCC1)N2C
InChIInChI=1S/C19H23N6O3/c1-22-15-16(21-18(22)24-10-8-20-9-11-24)23(2)19(28)25(17(15)27)12-14(26)13-6-4-3-5-7-13/h3-7,15,20H,8-12H2,1-2H3/q+1
InChIKeyDRIAEZPRDKDGKP-UHFFFAOYSA-N
MW383.43 g/mol
LogP-0.55
Rot. Bonds3

About 3,7-dimethyl-1-phenacyl-8-piperazin-1-ium-1-ylidene-5H-purine-2,6-dione

3,7-dimethyl-1-phenacyl-8-piperazin-1-ium-1-ylidene-5H-purine-2,6-dione (PubChem CID 75118152) has the molecular formula C19H23N6O3+ and a molecular weight of 383.43 g/mol. Its IUPAC name is 3,7-dimethyl-1-phenacyl-8-piperazin-1-ium-1-ylidene-5H-purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-phenacyl-8-piperazin-1-ium-1-ylidene-5H-purine-2,6-dione
PubChem CID75118152
Molecular FormulaC19H23N6O3+
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name3,7-dimethyl-1-phenacyl-8-piperazin-1-ium-1-ylidene-5H-purine-2,6-dione
SMILESCN1C(=O)N(CC(=O)c2ccccc2)C(=O)C2C1=NC(=[N+]1CCNCC1)N2C
InChIInChI=1S/C19H23N6O3/c1-22-15-16(21-18(22)24-10-8-20-9-11-24)23(2)19(28)25(17(15)27)12-14(26)13-6-4-3-5-7-13/h3-7,15,20H,8-12H2,1-2H3/q+1
InChIKeyDRIAEZPRDKDGKP-UHFFFAOYSA-N
XLogP-0.55
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

8-(4-ethylpiperazin-1-ium-1-ylidene)-1,3-dimethyl-7-phenacyl-5H-purine-2,6-dione
CID 78305013
2-(9-benzyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-3-yl)acetamide
CID 73280970
6-(furan-2-ylmethyl)-4,7-dimethyl-2-phenacyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73452004
1-phenacylpyrrolidine-2,5-dione
CID 717114
7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 74609694
6,6-dimethyl-3-phenacyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64688348
6-butyl-3-phenacyl-1,3-diazabicyclo[3.1.0]hexane-2,4-dione
CID 11108912
6-(2-methoxyethyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281377
1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacyl-5H-purin-7-ium-2,6-dione
CID 74690314
7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78212374
1,3-diphenacyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 73265092
6-(3-methoxypropyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413533

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-phenacyl-8-piperazin-1-ium-1-ylidene-5H-purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-phenacyl-8-piperazin-1-ium-1-ylidene-5H-purine-2,6-dione (CID 75118152) is 3,7-dimethyl-1-phenacyl-8-piperazin-1-ium-1-ylidene-5H-purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-phenacyl-8-piperazin-1-ium-1-ylidene-5H-purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-phenacyl-8-piperazin-1-ium-1-ylidene-5H-purine-2,6-dione is CN1C(=O)N(CC(=O)c2ccccc2)C(=O)C2C1=NC(=[N+]1CCNCC1)N2C.
What is the InChIKey of 3,7-dimethyl-1-phenacyl-8-piperazin-1-ium-1-ylidene-5H-purine-2,6-dione?
The InChIKey is DRIAEZPRDKDGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N6O3/c1-22-15-16(21-18(22)24-10-8-20-9-11-24)23(2)19(28)25(17(15)27)12-14(26)13-6-4-3-5-7-13/h3-7,15,20H,8-12H2,1-2H3/q+1.
What are the key properties of 3,7-dimethyl-1-phenacyl-8-piperazin-1-ium-1-ylidene-5H-purine-2,6-dione?
3,7-dimethyl-1-phenacyl-8-piperazin-1-ium-1-ylidene-5H-purine-2,6-dione has a molecular weight of 383.43 g/mol, XLogP of -0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-phenacyl-8-piperazin-1-ium-1-ylidene-5H-purine-2,6-dione is sourced from PubChem (CID 75118152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).