methyl 2-(6-chloro-2-fluoropurin-9-yl)acetate

C8H6ClFN4O2 — CID 44601520

IUPACmethyl 2-(6-chloro-2-fluoropurin-9-yl)acetate
SMILESCOC(=O)Cn1cnc2c(Cl)nc(F)nc21
InChIInChI=1S/C8H6ClFN4O2/c1-16-4(15)2-14-3-11-5-6(9)12-8(10)13-7(5)14/h3H,2H2,1H3
InChIKeyGMBUXGKOXHYRFX-UHFFFAOYSA-N
MW244.61 g/mol
LogP0.79
Rot. Bonds2

About methyl 2-(6-chloro-2-fluoropurin-9-yl)acetate

methyl 2-(6-chloro-2-fluoropurin-9-yl)acetate (PubChem CID 44601520) has the molecular formula C8H6ClFN4O2 and a molecular weight of 244.61 g/mol. Its IUPAC name is methyl 2-(6-chloro-2-fluoropurin-9-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-chloro-2-fluoropurin-9-yl)acetate
PubChem CID44601520
Molecular FormulaC8H6ClFN4O2
Molecular Weight244.61 g/mol
Exact Mass244.02
IUPAC Namemethyl 2-(6-chloro-2-fluoropurin-9-yl)acetate
SMILESCOC(=O)Cn1cnc2c(Cl)nc(F)nc21
InChIInChI=1S/C8H6ClFN4O2/c1-16-4(15)2-14-3-11-5-6(9)12-8(10)13-7(5)14/h3H,2H2,1H3
InChIKeyGMBUXGKOXHYRFX-UHFFFAOYSA-N
XLogP0.79
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.61
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-chloro-2-fluoropurin-9-yl)acetate?
The IUPAC name of methyl 2-(6-chloro-2-fluoropurin-9-yl)acetate (CID 44601520) is methyl 2-(6-chloro-2-fluoropurin-9-yl)acetate.
What is the SMILES notation for methyl 2-(6-chloro-2-fluoropurin-9-yl)acetate?
The canonical SMILES for methyl 2-(6-chloro-2-fluoropurin-9-yl)acetate is COC(=O)Cn1cnc2c(Cl)nc(F)nc21.
What is the InChIKey of methyl 2-(6-chloro-2-fluoropurin-9-yl)acetate?
The InChIKey is GMBUXGKOXHYRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFN4O2/c1-16-4(15)2-14-3-11-5-6(9)12-8(10)13-7(5)14/h3H,2H2,1H3.
What are the key properties of methyl 2-(6-chloro-2-fluoropurin-9-yl)acetate?
methyl 2-(6-chloro-2-fluoropurin-9-yl)acetate has a molecular weight of 244.61 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloro-2-fluoropurin-9-yl)acetate is sourced from PubChem (CID 44601520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).