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

C22H20ClFN4O2 — CID 46047157

IUPAC3-(2-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(=O)c2c(ncn2Cc2ccccc2F)n(-c2ccccc2Cl)c1=O
InChIInChI=1S/C22H20ClFN4O2/c1-14(2)11-27-21(29)19-20(28(22(27)30)18-10-6-4-8-16(18)23)25-13-26(19)12-15-7-3-5-9-17(15)24/h3-10,13-14H,11-12H2,1-2H3
InChIKeyUJNQTUSXHYGCDZ-UHFFFAOYSA-N
MW426.88 g/mol
LogP3.85
Rot. Bonds5

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

3-(2-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione (PubChem CID 46047157) has the molecular formula C22H20ClFN4O2 and a molecular weight of 426.88 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
PubChem CID46047157
Molecular FormulaC22H20ClFN4O2
Molecular Weight426.88 g/mol
Exact Mass426.13
IUPAC Name3-(2-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(=O)c2c(ncn2Cc2ccccc2F)n(-c2ccccc2Cl)c1=O
InChIInChI=1S/C22H20ClFN4O2/c1-14(2)11-27-21(29)19-20(28(22(27)30)18-10-6-4-8-16(18)23)25-13-26(19)12-15-7-3-5-9-17(15)24/h3-10,13-14H,11-12H2,1-2H3
InChIKeyUJNQTUSXHYGCDZ-UHFFFAOYSA-N
XLogP3.85
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-chlorophenyl)-7-[(4-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047159
3-(2-chlorophenyl)-1-(2-methylpropyl)-7-(2-phenoxyethyl)purine-2,6-dione
CID 42863312
1-[(2-fluorophenyl)methyl]-7-(2-methylpropyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46062109
1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46047611
3-(2-methylphenyl)-1-(2-methylpropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 42862734
3-(2-chlorophenyl)-1-(3-methylbutyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 42863033
7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047594
7-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 46061745
7-[(2-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060706
3-(2,4-difluorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047588
7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione
CID 46047394
3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46158861

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 3-(2-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione (CID 46047157) is 3-(2-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 3-(2-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 3-(2-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione is CC(C)Cn1c(=O)c2c(ncn2Cc2ccccc2F)n(-c2ccccc2Cl)c1=O.
What is the InChIKey of 3-(2-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione?
The InChIKey is UJNQTUSXHYGCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2/c1-14(2)11-27-21(29)19-20(28(22(27)30)18-10-6-4-8-16(18)23)25-13-26(19)12-15-7-3-5-9-17(15)24/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione?
3-(2-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione has a molecular weight of 426.88 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 46047157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).