6-(5-chloro-2-methylphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C20H22ClN5O2 — CID 73283112

IUPAC6-(5-chloro-2-methylphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESC=CCN1C(=O)C2C(N=C3N(c4cc(Cl)ccc4C)C(C)=C(C)N32)N(C)C1=O
InChIInChI=1S/C20H22ClN5O2/c1-6-9-24-18(27)16-17(23(5)20(24)28)22-19-25(12(3)13(4)26(16)19)15-10-14(21)8-7-11(15)2/h6-8,10,16-17H,1,9H2,2-5H3
InChIKeyXIOLXJZUPKNWDZ-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.17
Rot. Bonds3

About 6-(5-chloro-2-methylphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-(5-chloro-2-methylphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73283112) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 6-(5-chloro-2-methylphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(5-chloro-2-methylphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73283112
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name6-(5-chloro-2-methylphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESC=CCN1C(=O)C2C(N=C3N(c4cc(Cl)ccc4C)C(C)=C(C)N32)N(C)C1=O
InChIInChI=1S/C20H22ClN5O2/c1-6-9-24-18(27)16-17(23(5)20(24)28)22-19-25(12(3)13(4)26(16)19)15-10-14(21)8-7-11(15)2/h6-8,10,16-17H,1,9H2,2-5H3
InChIKeyXIOLXJZUPKNWDZ-UHFFFAOYSA-N
XLogP3.17
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413675
6-(4-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78305219
6-(3-chloro-4-methylphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413685
2-(2-methoxyethyl)-4,7,8-trimethyl-6-(2-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78368229
2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281206
6-(5-chloro-2-hydroxyphenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74532365
6-(2-fluorophenyl)-4-methyl-7-phenyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78507975
6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280894
6-(2-methoxyphenyl)-4-methyl-2-prop-2-enyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369262
4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283007
6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281426
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-(5-chloro-2-methylphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(5-chloro-2-methylphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73283112) is 6-(5-chloro-2-methylphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(5-chloro-2-methylphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(5-chloro-2-methylphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is C=CCN1C(=O)C2C(N=C3N(c4cc(Cl)ccc4C)C(C)=C(C)N32)N(C)C1=O.
What is the InChIKey of 6-(5-chloro-2-methylphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is XIOLXJZUPKNWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-6-9-24-18(27)16-17(23(5)20(24)28)22-19-25(12(3)13(4)26(16)19)15-10-14(21)8-7-11(15)2/h6-8,10,16-17H,1,9H2,2-5H3.
What are the key properties of 6-(5-chloro-2-methylphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(5-chloro-2-methylphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 399.88 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-methylphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73283112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).