1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione

C17H21N5O2 — CID 54209939

IUPAC1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCNCc1ccccc1)c(=O)n2C
InChIInChI=1S/C17H21N5O2/c1-20-12-19-15-14(20)16(23)22(17(24)21(15)2)10-6-9-18-11-13-7-4-3-5-8-13/h3-5,7-8,12,18H,6,9-11H2,1-2H3
InChIKeyPVGAJVNZINXCPB-UHFFFAOYSA-N
MW327.39 g/mol
LogP0.61
Rot. Bonds6

About 1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione

1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 54209939) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione
PubChem CID54209939
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCNCc1ccccc1)c(=O)n2C
InChIInChI=1S/C17H21N5O2/c1-20-12-19-15-14(20)16(23)22(17(24)21(15)2)10-6-9-18-11-13-7-4-3-5-8-13/h3-5,7-8,12,18H,6,9-11H2,1-2H3
InChIKeyPVGAJVNZINXCPB-UHFFFAOYSA-N
XLogP0.61
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione
CID 154174612
N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide
CID 30746776
1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
CID 54029340
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane
CID 174537042
3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione
CID 672194
3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione
CID 84603199
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
9-benzyl-1,7-dimethylpurine-6,8-dione
CID 163811964

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione (CID 54209939) is 1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CCCNCc1ccccc1)c(=O)n2C.
What is the InChIKey of 1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is PVGAJVNZINXCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-20-12-19-15-14(20)16(23)22(17(24)21(15)2)10-6-9-18-11-13-7-4-3-5-8-13/h3-5,7-8,12,18H,6,9-11H2,1-2H3.
What are the key properties of 1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione?
1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 327.39 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 54209939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).