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

C19H20ClN5O2 — CID 73281206

IUPAC2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESC=CCN1C(C)=CN2C1=NC1C2C(=O)N(Cc2ccc(Cl)cc2)C(=O)N1C
InChIInChI=1S/C19H20ClN5O2/c1-4-9-23-12(2)10-24-15-16(21-18(23)24)22(3)19(27)25(17(15)26)11-13-5-7-14(20)8-6-13/h4-8,10,15-16H,1,9,11H2,2-3H3
InChIKeyOBWRTNHJGRZKMM-UHFFFAOYSA-N
MW385.86 g/mol
LogP2.46
Rot. Bonds4

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

2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73281206) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73281206
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESC=CCN1C(C)=CN2C1=NC1C2C(=O)N(Cc2ccc(Cl)cc2)C(=O)N1C
InChIInChI=1S/C19H20ClN5O2/c1-4-9-23-12(2)10-24-15-16(21-18(23)24)22(3)19(27)25(17(15)26)11-13-5-7-14(20)8-6-13/h4-8,10,15-16H,1,9,11H2,2-3H3
InChIKeyOBWRTNHJGRZKMM-UHFFFAOYSA-N
XLogP2.46
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 52.46
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

2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78453778
4-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 73283237
2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280290
2-benzyl-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78371046
2-[(3-chlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281618
2-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78372401
2-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]acetic acid
CID 73402595
6-[3-(dimethylamino)propyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281488
6-(4-ethoxyphenyl)-4,7-dimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281328
6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78370991
2-[(4-bromophenyl)methyl]-6-butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284126
8-(4-benzylpiperazin-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 73327927

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73281206) is 2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is C=CCN1C(C)=CN2C1=NC1C2C(=O)N(Cc2ccc(Cl)cc2)C(=O)N1C.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is OBWRTNHJGRZKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-4-9-23-12(2)10-24-15-16(21-18(23)24)22(3)19(27)25(17(15)26)11-13-5-7-14(20)8-6-13/h4-8,10,15-16H,1,9,11H2,2-3H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 385.86 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73281206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).