8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-hexyl-3-methylpurine-2,6-dione

C19H22ClFN4O2S — CID 16626950

IUPAC8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-hexyl-3-methylpurine-2,6-dione
SMILESCCCCCCn1c(SCc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H22ClFN4O2S/c1-3-4-5-6-10-25-15-16(24(2)18(27)23-17(15)26)22-19(25)28-11-12-13(20)8-7-9-14(12)21/h7-9H,3-6,10-11H2,1-2H3,(H,23,26,27)
InChIKeyMVNZLHIOBDIHKT-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.09
Rot. Bonds8

About 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-hexyl-3-methylpurine-2,6-dione

8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-hexyl-3-methylpurine-2,6-dione (PubChem CID 16626950) has the molecular formula C19H22ClFN4O2S and a molecular weight of 424.93 g/mol. Its IUPAC name is 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-hexyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-hexyl-3-methylpurine-2,6-dione
PubChem CID16626950
Molecular FormulaC19H22ClFN4O2S
Molecular Weight424.93 g/mol
Exact Mass424.11
IUPAC Name8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-hexyl-3-methylpurine-2,6-dione
SMILESCCCCCCn1c(SCc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H22ClFN4O2S/c1-3-4-5-6-10-25-15-16(24(2)18(27)23-17(15)26)22-19(25)28-11-12-13(20)8-7-9-14(12)21/h7-9H,3-6,10-11H2,1-2H3,(H,23,26,27)
InChIKeyMVNZLHIOBDIHKT-UHFFFAOYSA-N
XLogP4.09
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-dodecyl-3-methylpurine-2,6-dione
CID 3699835
8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 3113204
8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione
CID 3113194
8-[(4-fluorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 3807129
7-[(2-chloro-6-fluorophenyl)methyl]-8-[(dipropylamino)methyl]-3-methylpurine-2,6-dione
CID 7137168
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162
7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
CID 3117186
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981
2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 2857487
7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione
CID 3113037

Frequently Asked Questions

What is the IUPAC name of 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-hexyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-hexyl-3-methylpurine-2,6-dione (CID 16626950) is 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-hexyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-hexyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-hexyl-3-methylpurine-2,6-dione is CCCCCCn1c(SCc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-hexyl-3-methylpurine-2,6-dione?
The InChIKey is MVNZLHIOBDIHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O2S/c1-3-4-5-6-10-25-15-16(24(2)18(27)23-17(15)26)22-19(25)28-11-12-13(20)8-7-9-14(12)21/h7-9H,3-6,10-11H2,1-2H3,(H,23,26,27).
What are the key properties of 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-hexyl-3-methylpurine-2,6-dione?
8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-hexyl-3-methylpurine-2,6-dione has a molecular weight of 424.93 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-hexyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 16626950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).