7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione

C20H15Cl2FN4O3 — CID 978497

IUPAC7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccccc3Cl)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIInChI=1S/C20H15Cl2FN4O3/c1-25-17-16(18(28)26(2)20(25)29)27(10-11-12(21)7-5-8-14(11)23)19(24-17)30-15-9-4-3-6-13(15)22/h3-9H,10H2,1-2H3
InChIKeyXKXUOQXASSACEQ-UHFFFAOYSA-N
MW449.27 g/mol
LogP3.72
Rot. Bonds4

About 7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione

7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione (PubChem CID 978497) has the molecular formula C20H15Cl2FN4O3 and a molecular weight of 449.27 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
PubChem CID978497
Molecular FormulaC20H15Cl2FN4O3
Molecular Weight449.27 g/mol
Exact Mass448.05
IUPAC Name7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccccc3Cl)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIInChI=1S/C20H15Cl2FN4O3/c1-25-17-16(18(28)26(2)20(25)29)27(10-11-12(21)7-5-8-14(11)23)19(24-17)30-15-9-4-3-6-13(15)22/h3-9H,10H2,1-2H3
InChIKeyXKXUOQXASSACEQ-UHFFFAOYSA-N
XLogP3.72
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.27
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 22331701
7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
CID 3396011
7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 132818916
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 3582059
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 126476368
7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697
1-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione
CID 3902792
7-[(2-chloro-6-fluorophenyl)methyl]-8-(4-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione
CID 4539202
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 3408644
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione
CID 71029713
4-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile
CID 2948513
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18773365

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione (CID 978497) is 7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Oc3ccccc3Cl)n2Cc2c(F)cccc2Cl)n(C)c1=O.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione?
The InChIKey is XKXUOQXASSACEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN4O3/c1-25-17-16(18(28)26(2)20(25)29)27(10-11-12(21)7-5-8-14(11)23)19(24-17)30-15-9-4-3-6-13(15)22/h3-9H,10H2,1-2H3.
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione?
7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione has a molecular weight of 449.27 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 978497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).