7-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)purine-2,6-dione

C23H22ClFN4O2 — CID 46047055

IUPAC7-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(=O)c2c(ncn2Cc2cccc(Cl)c2)n(-c2cccc(F)c2)c1=O
InChIInChI=1S/C23H22ClFN4O2/c1-15(2)9-10-28-22(30)20-21(29(23(28)31)19-8-4-7-18(25)12-19)26-14-27(20)13-16-5-3-6-17(24)11-16/h3-8,11-12,14-15H,9-10,13H2,1-2H3
InChIKeyABBVDJIGIYNOQK-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.24
Rot. Bonds6

About 7-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)purine-2,6-dione

7-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)purine-2,6-dione (PubChem CID 46047055) has the molecular formula C23H22ClFN4O2 and a molecular weight of 440.91 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)purine-2,6-dione
PubChem CID46047055
Molecular FormulaC23H22ClFN4O2
Molecular Weight440.91 g/mol
Exact Mass440.14
IUPAC Name7-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(=O)c2c(ncn2Cc2cccc(Cl)c2)n(-c2cccc(F)c2)c1=O
InChIInChI=1S/C23H22ClFN4O2/c1-15(2)9-10-28-22(30)20-21(29(23(28)31)19-8-4-7-18(25)12-19)26-14-27(20)13-16-5-3-6-17(24)11-16/h3-8,11-12,14-15H,9-10,13H2,1-2H3
InChIKeyABBVDJIGIYNOQK-UHFFFAOYSA-N
XLogP4.24
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46047446
3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione
CID 42853009
7-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-phenylpurine-2,6-dione
CID 46047390
3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-[(3-fluorophenyl)methyl]purine-2,6-dione
CID 46061319
7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione
CID 46047394
7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060732
1-(3-methylbutyl)-3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46047505
7-[(3,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)purine-2,6-dione
CID 46062180
7-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione
CID 46047516
1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
CID 46061280
7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione
CID 46047031
7-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione
CID 46047518

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)purine-2,6-dione?
The IUPAC name of 7-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)purine-2,6-dione (CID 46047055) is 7-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)purine-2,6-dione.
What is the SMILES notation for 7-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)purine-2,6-dione?
The canonical SMILES for 7-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)purine-2,6-dione is CC(C)CCn1c(=O)c2c(ncn2Cc2cccc(Cl)c2)n(-c2cccc(F)c2)c1=O.
What is the InChIKey of 7-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)purine-2,6-dione?
The InChIKey is ABBVDJIGIYNOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O2/c1-15(2)9-10-28-22(30)20-21(29(23(28)31)19-8-4-7-18(25)12-19)26-14-27(20)13-16-5-3-6-17(24)11-16/h3-8,11-12,14-15H,9-10,13H2,1-2H3.
What are the key properties of 7-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)purine-2,6-dione?
7-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)purine-2,6-dione has a molecular weight of 440.91 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)purine-2,6-dione is sourced from PubChem (CID 46047055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).