8-[ethyl-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-3,7-dimethylpurine-2,6-dione

C19H23N7O2 — CID 134711310

IUPAC8-[ethyl-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-3,7-dimethylpurine-2,6-dione
SMILESCCN(CCc1nc2c(C)cccc2[nH]1)c1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIInChI=1S/C19H23N7O2/c1-5-26(10-9-13-20-12-8-6-7-11(2)14(12)21-13)18-22-16-15(24(18)3)17(27)23-19(28)25(16)4/h6-8H,5,9-10H2,1-4H3,(H,20,21)(H,23,27,28)
InChIKeyHULYZENGBVDIGX-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.21
Rot. Bonds5

About 8-[ethyl-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-3,7-dimethylpurine-2,6-dione

8-[ethyl-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-3,7-dimethylpurine-2,6-dione (PubChem CID 134711310) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 8-[ethyl-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[ethyl-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-3,7-dimethylpurine-2,6-dione
PubChem CID134711310
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name8-[ethyl-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-3,7-dimethylpurine-2,6-dione
SMILESCCN(CCc1nc2c(C)cccc2[nH]1)c1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIInChI=1S/C19H23N7O2/c1-5-26(10-9-13-20-12-8-6-7-11(2)14(12)21-13)18-22-16-15(24(18)3)17(27)23-19(28)25(16)4/h6-8H,5,9-10H2,1-4H3,(H,20,21)(H,23,27,28)
InChIKeyHULYZENGBVDIGX-UHFFFAOYSA-N
XLogP1.21
TPSA104.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[ethyl-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[ethyl-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-3,7-dimethylpurine-2,6-dione (CID 134711310) is 8-[ethyl-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[ethyl-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[ethyl-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-3,7-dimethylpurine-2,6-dione is CCN(CCc1nc2c(C)cccc2[nH]1)c1nc2c(c(=O)[nH]c(=O)n2C)n1C.
What is the InChIKey of 8-[ethyl-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-3,7-dimethylpurine-2,6-dione?
The InChIKey is HULYZENGBVDIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-5-26(10-9-13-20-12-8-6-7-11(2)14(12)21-13)18-22-16-15(24(18)3)17(27)23-19(28)25(16)4/h6-8H,5,9-10H2,1-4H3,(H,20,21)(H,23,27,28).
What are the key properties of 8-[ethyl-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-3,7-dimethylpurine-2,6-dione?
8-[ethyl-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-3,7-dimethylpurine-2,6-dione has a molecular weight of 381.44 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[ethyl-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 134711310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).