6-(3-chlorophenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

C21H17ClFN5O2 — CID 4896400

IUPAC6-(3-chlorophenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)n(Cc2ccccc2F)c(=O)c2c1nc1n2CCN1c1cccc(Cl)c1
InChIInChI=1S/C21H17ClFN5O2/c1-25-18-17(19(29)28(21(25)30)12-13-5-2-3-8-16(13)23)27-10-9-26(20(27)24-18)15-7-4-6-14(22)11-15/h2-8,11H,9-10,12H2,1H3
InChIKeyUCUPJJRJHRYAOW-UHFFFAOYSA-N
MW425.85 g/mol
LogP2.89
Rot. Bonds3

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

6-(3-chlorophenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 4896400) has the molecular formula C21H17ClFN5O2 and a molecular weight of 425.85 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-chlorophenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID4896400
Molecular FormulaC21H17ClFN5O2
Molecular Weight425.85 g/mol
Exact Mass425.11
IUPAC Name6-(3-chlorophenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)n(Cc2ccccc2F)c(=O)c2c1nc1n2CCN1c1cccc(Cl)c1
InChIInChI=1S/C21H17ClFN5O2/c1-25-18-17(19(29)28(21(25)30)12-13-5-2-3-8-16(13)23)27-10-9-26(20(27)24-18)15-7-4-6-14(22)11-15/h2-8,11H,9-10,12H2,1H3
InChIKeyUCUPJJRJHRYAOW-UHFFFAOYSA-N
XLogP2.89
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626360
6-(3-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4885896
6-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 44894164
9-(3-chlorophenyl)-1-methyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16623996
2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4885644
(7R)-9-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40955403
2-[(4-chlorophenyl)methyl]-6-(3,4-dimethylphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 5074770
(7S)-9-(4-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40941742
3-[(4-chlorophenyl)methyl]-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3358401
9-(3-chlorophenyl)-1-methyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16623990
9-(3-chlorophenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3162508
3-[(2,4-dichlorophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 5150474

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-chlorophenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 4896400) is 6-(3-chlorophenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-chlorophenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-chlorophenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is Cn1c(=O)n(Cc2ccccc2F)c(=O)c2c1nc1n2CCN1c1cccc(Cl)c1.
What is the InChIKey of 6-(3-chlorophenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is UCUPJJRJHRYAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O2/c1-25-18-17(19(29)28(21(25)30)12-13-5-2-3-8-16(13)23)27-10-9-26(20(27)24-18)15-7-4-6-14(22)11-15/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 6-(3-chlorophenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(3-chlorophenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 425.85 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4896400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).