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

C18H16ClN5O2 — CID 16613902

IUPAC6-(3-chlorophenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(=O)c2c(nc3n(-c4cccc(Cl)c4)c(C)cn23)n(C)c1=O
InChIInChI=1S/C18H16ClN5O2/c1-4-8-22-16(25)14-15(21(3)18(22)26)20-17-23(14)10-11(2)24(17)13-7-5-6-12(19)9-13/h4-7,9-10H,1,8H2,2-3H3
InChIKeyILSMTUBUMVYEBE-UHFFFAOYSA-N
MW369.81 g/mol
LogP2.29
Rot. Bonds3

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

6-(3-chlorophenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16613902) has the molecular formula C18H16ClN5O2 and a molecular weight of 369.81 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-chlorophenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16613902
Molecular FormulaC18H16ClN5O2
Molecular Weight369.81 g/mol
Exact Mass369.10
IUPAC Name6-(3-chlorophenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(=O)c2c(nc3n(-c4cccc(Cl)c4)c(C)cn23)n(C)c1=O
InChIInChI=1S/C18H16ClN5O2/c1-4-8-22-16(25)14-15(21(3)18(22)26)20-17-23(14)10-11(2)24(17)13-7-5-6-12(19)9-13/h4-7,9-10H,1,8H2,2-3H3
InChIKeyILSMTUBUMVYEBE-UHFFFAOYSA-N
XLogP2.29
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 52.29
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

methyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 7152023
6-(2-methoxyphenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16797997
6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16615195
2,4,7-trimethyl-6-(3-prop-2-enoxyphenyl)purino[7,8-a]imidazole-1,3-dione
CID 17495709
6-(4-chlorophenyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 4887538
2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 7520727
6-(4-chlorophenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4888655
9-(3-chlorophenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3162508
6-butan-2-yl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16616144
6-(4-ethylphenyl)-4-methyl-7-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 82018385
9-(3-chlorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3162542
6-(3-chlorophenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 82018389

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-chlorophenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (CID 16613902) is 6-(3-chlorophenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-chlorophenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-chlorophenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is C=CCn1c(=O)c2c(nc3n(-c4cccc(Cl)c4)c(C)cn23)n(C)c1=O.
What is the InChIKey of 6-(3-chlorophenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is ILSMTUBUMVYEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2/c1-4-8-22-16(25)14-15(21(3)18(22)26)20-17-23(14)10-11(2)24(17)13-7-5-6-12(19)9-13/h4-7,9-10H,1,8H2,2-3H3.
What are the key properties of 6-(3-chlorophenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
6-(3-chlorophenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 369.81 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16613902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).