2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

C20H18ClN5O3 — CID 7520727

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(C)cn2c3c(=O)n(CC(=O)c4ccc(Cl)cc4)c(=O)n(C)c3nc12
InChIInChI=1S/C20H18ClN5O3/c1-4-9-24-12(2)10-25-16-17(22-19(24)25)23(3)20(29)26(18(16)28)11-15(27)13-5-7-14(21)8-6-13/h4-8,10H,1,9,11H2,2-3H3
InChIKeyORTDAVUYCLEGOZ-UHFFFAOYSA-N
MW411.85 g/mol
LogP2.18
Rot. Bonds5

About 2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 7520727) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
PubChem CID7520727
Molecular FormulaC20H18ClN5O3
Molecular Weight411.85 g/mol
Exact Mass411.11
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(C)cn2c3c(=O)n(CC(=O)c4ccc(Cl)cc4)c(=O)n(C)c3nc12
InChIInChI=1S/C20H18ClN5O3/c1-4-9-24-12(2)10-25-16-17(22-19(24)25)23(3)20(29)26(18(16)28)11-15(27)13-5-7-14(21)8-6-13/h4-8,10H,1,9,11H2,2-3H3
InChIKeyORTDAVUYCLEGOZ-UHFFFAOYSA-N
XLogP2.18
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16615195
methyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 45494670
6-(3-chlorophenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16613902
4,7-dimethyl-2,6-bis(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 6485051
6-(4-chlorophenyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 4887538
6-butan-2-yl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16616144
6-hexyl-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 16610290
6-cyclohexyl-4,7-dimethyl-2-phenacylpurino[7,8-a]imidazole-1,3-dione
CID 6492610
2-(6-butyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetamide
CID 16626865
6-(2-methoxyphenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16797997
6-(4-chlorophenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4888655
ethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 16623622

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (CID 7520727) is 2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is C=CCn1c(C)cn2c3c(=O)n(CC(=O)c4ccc(Cl)cc4)c(=O)n(C)c3nc12.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is ORTDAVUYCLEGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3/c1-4-9-24-12(2)10-25-16-17(22-19(24)25)23(3)20(29)26(18(16)28)11-15(27)13-5-7-14(21)8-6-13/h4-8,10H,1,9,11H2,2-3H3.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 411.85 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 7520727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).