1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione

C16H20N6O2 — CID 167796880

IUPAC1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCn2cnc3c2CCCC3)n(C)c1=O
InChIInChI=1S/C16H20N6O2/c1-19-14-13(15(23)20(2)16(19)24)22(10-18-14)8-7-21-9-17-11-5-3-4-6-12(11)21/h9-10H,3-8H2,1-2H3
InChIKeyQXDRXKOZURAAAY-UHFFFAOYSA-N
MW328.38 g/mol
LogP0.21
Rot. Bonds3

About 1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione

1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione (PubChem CID 167796880) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione
PubChem CID167796880
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCn2cnc3c2CCCC3)n(C)c1=O
InChIInChI=1S/C16H20N6O2/c1-19-14-13(15(23)20(2)16(19)24)22(10-18-14)8-7-21-9-17-11-5-3-4-6-12(11)21/h9-10H,3-8H2,1-2H3
InChIKeyQXDRXKOZURAAAY-UHFFFAOYSA-N
XLogP0.21
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione with MolForge

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Related Compounds

1,3-dimethyl-7-(3-piperidin-1-ylpropyl)purine-2,6-dione
CID 110175958
1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione
CID 706205
1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide
CID 122277346
1,3-dimethyl-7-[2-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]ethyl]purine-2,6-dione
CID 6924214
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
7-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 4220528
1,3-dimethyl-7-[2-[(1-methylazepan-2-ylidene)amino]ethyl]purine-2,6-dione
CID 705232
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione (CID 167796880) is 1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2CCn2cnc3c2CCCC3)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione?
The InChIKey is QXDRXKOZURAAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-19-14-13(15(23)20(2)16(19)24)22(10-18-14)8-7-21-9-17-11-5-3-4-6-12(11)21/h9-10H,3-8H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione has a molecular weight of 328.38 g/mol, XLogP of 0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione is sourced from PubChem (CID 167796880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).