6-(2-methoxyphenyl)-4-methyl-2-prop-2-enyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione

C18H21N5O3 — CID 78369262

IUPAC6-(2-methoxyphenyl)-4-methyl-2-prop-2-enyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
SMILESC=CCN1C(=O)C2C(N=C3N(c4ccccc4OC)CCN32)N(C)C1=O
InChIInChI=1S/C18H21N5O3/c1-4-9-23-16(24)14-15(20(2)18(23)25)19-17-21(10-11-22(14)17)12-7-5-6-8-13(12)26-3/h4-8,14-15H,1,9-11H2,2-3H3
InChIKeyYKGSPZYISSZZSX-UHFFFAOYSA-N
MW355.40 g/mol
LogP0.96
Rot. Bonds4

About 6-(2-methoxyphenyl)-4-methyl-2-prop-2-enyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione

6-(2-methoxyphenyl)-4-methyl-2-prop-2-enyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78369262) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-4-methyl-2-prop-2-enyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-4-methyl-2-prop-2-enyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78369262
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name6-(2-methoxyphenyl)-4-methyl-2-prop-2-enyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
SMILESC=CCN1C(=O)C2C(N=C3N(c4ccccc4OC)CCN32)N(C)C1=O
InChIInChI=1S/C18H21N5O3/c1-4-9-23-16(24)14-15(20(2)18(23)25)19-17-21(10-11-22(14)17)12-7-5-6-8-13(12)26-3/h4-8,14-15H,1,9-11H2,2-3H3
InChIKeyYKGSPZYISSZZSX-UHFFFAOYSA-N
XLogP0.96
TPSA68.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2,5-dimethoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78413864
6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413675
10-(4-ethoxyphenyl)-1-methyl-3-prop-2-enyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione
CID 78305619
4-methyl-6-(2-methylphenyl)-2-[(4-methylphenyl)methyl]-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369224
6-(4-methoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78203278
6-(4-methoxyphenyl)-4-methyl-2-propyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78302960
6-(3-methoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369249
ethyl 2-[6-(2,3-dimethylphenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetate
CID 73276820
6-(2-fluorophenyl)-4-methyl-7-phenyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78507975
2-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369445
6-(2,4-dimethylphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 73283825
2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369361

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-4-methyl-2-prop-2-enyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2-methoxyphenyl)-4-methyl-2-prop-2-enyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (CID 78369262) is 6-(2-methoxyphenyl)-4-methyl-2-prop-2-enyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2-methoxyphenyl)-4-methyl-2-prop-2-enyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2-methoxyphenyl)-4-methyl-2-prop-2-enyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is C=CCN1C(=O)C2C(N=C3N(c4ccccc4OC)CCN32)N(C)C1=O.
What is the InChIKey of 6-(2-methoxyphenyl)-4-methyl-2-prop-2-enyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is YKGSPZYISSZZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-4-9-23-16(24)14-15(20(2)18(23)25)19-17-21(10-11-22(14)17)12-7-5-6-8-13(12)26-3/h4-8,14-15H,1,9-11H2,2-3H3.
What are the key properties of 6-(2-methoxyphenyl)-4-methyl-2-prop-2-enyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
6-(2-methoxyphenyl)-4-methyl-2-prop-2-enyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 355.40 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-4-methyl-2-prop-2-enyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78369262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).