4,7,8-trimethyl-2,6-bis(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione

C20H31N5O2 — CID 7214203

IUPAC4,7,8-trimethyl-2,6-bis(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
SMILESCc1c(C)n2c3c(=O)n(CCC(C)C)c(=O)n(C)c3nc2n1CCC(C)C
InChIInChI=1S/C20H31N5O2/c1-12(2)8-10-23-14(5)15(6)25-16-17(21-19(23)25)22(7)20(27)24(18(16)26)11-9-13(3)4/h12-13H,8-11H2,1-7H3
InChIKeyMDIKQBWZIWNMPN-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.86
Rot. Bonds6

About 4,7,8-trimethyl-2,6-bis(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione

4,7,8-trimethyl-2,6-bis(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 7214203) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4,7,8-trimethyl-2,6-bis(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,7,8-trimethyl-2,6-bis(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID7214203
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name4,7,8-trimethyl-2,6-bis(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
SMILESCc1c(C)n2c3c(=O)n(CCC(C)C)c(=O)n(C)c3nc2n1CCC(C)C
InChIInChI=1S/C20H31N5O2/c1-12(2)8-10-23-14(5)15(6)25-16-17(21-19(23)25)22(7)20(27)24(18(16)26)11-9-13(3)4/h12-13H,8-11H2,1-7H3
InChIKeyMDIKQBWZIWNMPN-UHFFFAOYSA-N
XLogP2.86
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4,7,8-trimethyl-6-(2-methylpropyl)-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 16811953
4,7,8-trimethyl-2-(3-methylbutyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
CID 7520689
6-(4-fluorophenyl)-4,7,8-trimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
CID 16623578
6-butyl-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 7520700
4,7,8-trimethyl-2,6-bis(prop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163114
6-(2-hydroxyethyl)-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 4912465
6-ethyl-4,7-dimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
CID 16615714
2-[(4-fluorophenyl)methyl]-4,7,8-trimethyl-6-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione
CID 16626136
2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 3163122
4,7,8-trimethyl-6-(4-methylphenyl)-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione
CID 16623711
ethyl 3-(4,7,8-trimethyl-1,3-dioxo-6-propylpurino[7,8-a]imidazol-2-yl)propanoate
CID 3163141
4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16623568

Frequently Asked Questions

What is the IUPAC name of 4,7,8-trimethyl-2,6-bis(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,7,8-trimethyl-2,6-bis(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione (CID 7214203) is 4,7,8-trimethyl-2,6-bis(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,7,8-trimethyl-2,6-bis(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,7,8-trimethyl-2,6-bis(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione is Cc1c(C)n2c3c(=O)n(CCC(C)C)c(=O)n(C)c3nc2n1CCC(C)C.
What is the InChIKey of 4,7,8-trimethyl-2,6-bis(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is MDIKQBWZIWNMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-12(2)8-10-23-14(5)15(6)25-16-17(21-19(23)25)22(7)20(27)24(18(16)26)11-9-13(3)4/h12-13H,8-11H2,1-7H3.
What are the key properties of 4,7,8-trimethyl-2,6-bis(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione?
4,7,8-trimethyl-2,6-bis(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 373.50 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-trimethyl-2,6-bis(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 7214203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).