1,3-dimethyl-7-[3-(2-phenylimidazol-1-yl)propyl]purine-2,6-dione

C19H20N6O2 — CID 110176704

IUPAC1,3-dimethyl-7-[3-(2-phenylimidazol-1-yl)propyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCn2ccnc2-c2ccccc2)n(C)c1=O
InChIInChI=1S/C19H20N6O2/c1-22-17-15(18(26)23(2)19(22)27)25(13-21-17)11-6-10-24-12-9-20-16(24)14-7-4-3-5-8-14/h3-5,7-9,12-13H,6,10-11H2,1-2H3
InChIKeyVJOWZGGEFGSVEM-UHFFFAOYSA-N
MW364.41 g/mol
LogP1.39
Rot. Bonds5

About 1,3-dimethyl-7-[3-(2-phenylimidazol-1-yl)propyl]purine-2,6-dione

1,3-dimethyl-7-[3-(2-phenylimidazol-1-yl)propyl]purine-2,6-dione (PubChem CID 110176704) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1,3-dimethyl-7-[3-(2-phenylimidazol-1-yl)propyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[3-(2-phenylimidazol-1-yl)propyl]purine-2,6-dione
PubChem CID110176704
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name1,3-dimethyl-7-[3-(2-phenylimidazol-1-yl)propyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCn2ccnc2-c2ccccc2)n(C)c1=O
InChIInChI=1S/C19H20N6O2/c1-22-17-15(18(26)23(2)19(22)27)25(13-21-17)11-6-10-24-12-9-20-16(24)14-7-4-3-5-8-14/h3-5,7-9,12-13H,6,10-11H2,1-2H3
InChIKeyVJOWZGGEFGSVEM-UHFFFAOYSA-N
XLogP1.39
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium
CID 110175962
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175748
1,3-dimethyl-7-(3-piperidin-1-ylpropyl)purine-2,6-dione
CID 110175958
7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175976
benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium
CID 10434822
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
CID 47045324
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
CID 5395996
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
1,3-dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methyl]purine-2,6-dione
CID 1257284
7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione
CID 118724647

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[3-(2-phenylimidazol-1-yl)propyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[3-(2-phenylimidazol-1-yl)propyl]purine-2,6-dione (CID 110176704) is 1,3-dimethyl-7-[3-(2-phenylimidazol-1-yl)propyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[3-(2-phenylimidazol-1-yl)propyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[3-(2-phenylimidazol-1-yl)propyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2CCCn2ccnc2-c2ccccc2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[3-(2-phenylimidazol-1-yl)propyl]purine-2,6-dione?
The InChIKey is VJOWZGGEFGSVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-22-17-15(18(26)23(2)19(22)27)25(13-21-17)11-6-10-24-12-9-20-16(24)14-7-4-3-5-8-14/h3-5,7-9,12-13H,6,10-11H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-[3-(2-phenylimidazol-1-yl)propyl]purine-2,6-dione?
1,3-dimethyl-7-[3-(2-phenylimidazol-1-yl)propyl]purine-2,6-dione has a molecular weight of 364.41 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[3-(2-phenylimidazol-1-yl)propyl]purine-2,6-dione is sourced from PubChem (CID 110176704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).