4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

C20H21N5O2 — CID 16798013

IUPAC4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(=O)c2c(nc3n(-c4ccccc4C)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C20H21N5O2/c1-6-11-23-18(26)16-17(22(5)20(23)27)21-19-24(13(3)14(4)25(16)19)15-10-8-7-9-12(15)2/h6-10H,1,11H2,2-5H3
InChIKeyICCUXTXHGBMVOI-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.25
Rot. Bonds3

About 4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16798013) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16798013
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(=O)c2c(nc3n(-c4ccccc4C)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C20H21N5O2/c1-6-11-23-18(26)16-17(22(5)20(23)27)21-19-24(13(3)14(4)25(16)19)15-10-8-7-9-12(15)2/h6-10H,1,11H2,2-5H3
InChIKeyICCUXTXHGBMVOI-UHFFFAOYSA-N
XLogP2.25
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4,7,8-trimethyl-6-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16613910
4,7,8-trimethyl-2,6-bis(prop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163114
2-ethyl-6-(2-ethylphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615744
4,7,8-trimethyl-2-(naphthalen-1-ylmethyl)-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 6492676
2-butyl-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610339
2-benzyl-6-(2,4-dimethylphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16811596
2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetamide
CID 6484601
6-(2-methoxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 16615630
6-(2,4-dimethylphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 7214040
methyl 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 6492636
6-(2,3-dimethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16619038
6-(2-aminophenyl)-4,7,8-trimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16626477

Frequently Asked Questions

What is the IUPAC name of 4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (CID 16798013) is 4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is C=CCn1c(=O)c2c(nc3n(-c4ccccc4C)c(C)c(C)n23)n(C)c1=O.
What is the InChIKey of 4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is ICCUXTXHGBMVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-6-11-23-18(26)16-17(22(5)20(23)27)21-19-24(13(3)14(4)25(16)19)15-10-8-7-9-12(15)2/h6-10H,1,11H2,2-5H3.
What are the key properties of 4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 363.42 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16798013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).