6-[2-(diethylamino)ethyl]-4,7-dimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione

C23H30N6O2 — CID 16616236

IUPAC6-[2-(diethylamino)ethyl]-4,7-dimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
SMILESCCN(CC)CCn1c(C)cn2c3c(=O)n(Cc4cccc(C)c4)c(=O)n(C)c3nc12
InChIInChI=1S/C23H30N6O2/c1-6-26(7-2)11-12-27-17(4)14-28-19-20(24-22(27)28)25(5)23(31)29(21(19)30)15-18-10-8-9-16(3)13-18/h8-10,13-14H,6-7,11-12,15H2,1-5H3
InChIKeyOLLCOSMSAYYEEA-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.16
Rot. Bonds7

About 6-[2-(diethylamino)ethyl]-4,7-dimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione

6-[2-(diethylamino)ethyl]-4,7-dimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 16616236) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 6-[2-(diethylamino)ethyl]-4,7-dimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[2-(diethylamino)ethyl]-4,7-dimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
PubChem CID16616236
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name6-[2-(diethylamino)ethyl]-4,7-dimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
SMILESCCN(CC)CCn1c(C)cn2c3c(=O)n(Cc4cccc(C)c4)c(=O)n(C)c3nc12
InChIInChI=1S/C23H30N6O2/c1-6-26(7-2)11-12-27-17(4)14-28-19-20(24-22(27)28)25(5)23(31)29(21(19)30)15-18-10-8-9-16(3)13-18/h8-10,13-14H,6-7,11-12,15H2,1-5H3
InChIKeyOLLCOSMSAYYEEA-UHFFFAOYSA-N
XLogP2.16
TPSA69.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(diethylamino)ethyl]-4,7-dimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[2-(diethylamino)ethyl]-4,7-dimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione (CID 16616236) is 6-[2-(diethylamino)ethyl]-4,7-dimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[2-(diethylamino)ethyl]-4,7-dimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[2-(diethylamino)ethyl]-4,7-dimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione is CCN(CC)CCn1c(C)cn2c3c(=O)n(Cc4cccc(C)c4)c(=O)n(C)c3nc12.
What is the InChIKey of 6-[2-(diethylamino)ethyl]-4,7-dimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is OLLCOSMSAYYEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-6-26(7-2)11-12-27-17(4)14-28-19-20(24-22(27)28)25(5)23(31)29(21(19)30)15-18-10-8-9-16(3)13-18/h8-10,13-14H,6-7,11-12,15H2,1-5H3.
What are the key properties of 6-[2-(diethylamino)ethyl]-4,7-dimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
6-[2-(diethylamino)ethyl]-4,7-dimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 422.53 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(diethylamino)ethyl]-4,7-dimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16616236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).