ethyl 7-(2,6-dichloropurin-9-yl)heptanoate

C14H18Cl2N4O2 — CID 118366979

IUPACethyl 7-(2,6-dichloropurin-9-yl)heptanoate
SMILESCCOC(=O)CCCCCCn1cnc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C14H18Cl2N4O2/c1-2-22-10(21)7-5-3-4-6-8-20-9-17-11-12(15)18-14(16)19-13(11)20/h9H,2-8H2,1H3
InChIKeyUIMQTRBQOBSYPN-UHFFFAOYSA-N
MW345.23 g/mol
LogP3.65
Rot. Bonds8

About ethyl 7-(2,6-dichloropurin-9-yl)heptanoate

ethyl 7-(2,6-dichloropurin-9-yl)heptanoate (PubChem CID 118366979) has the molecular formula C14H18Cl2N4O2 and a molecular weight of 345.23 g/mol. Its IUPAC name is ethyl 7-(2,6-dichloropurin-9-yl)heptanoate.

Molecular Properties

Compound Nameethyl 7-(2,6-dichloropurin-9-yl)heptanoate
PubChem CID118366979
Molecular FormulaC14H18Cl2N4O2
Molecular Weight345.23 g/mol
Exact Mass344.08
IUPAC Nameethyl 7-(2,6-dichloropurin-9-yl)heptanoate
SMILESCCOC(=O)CCCCCCn1cnc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C14H18Cl2N4O2/c1-2-22-10(21)7-5-3-4-6-8-20-9-17-11-12(15)18-14(16)19-13(11)20/h9H,2-8H2,1H3
InChIKeyUIMQTRBQOBSYPN-UHFFFAOYSA-N
XLogP3.65
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)heptanoate
CID 154585641
2,6-dichloro-9-[(E)-hept-4-enyl]purine
CID 18440611
ethyl 2-[2-chloro-6-(2-morpholin-4-ylethylamino)purin-9-yl]acetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;2-morpholin-4-ylethanamine
CID 157487175
2-[2-[2-[2-(2,6-dichloropurin-9-yl)ethoxy]ethoxy]ethoxy]ethanol
CID 155689585
N-[2-(2,6-dichloropurin-9-yl)ethyl]methanesulfonamide
CID 58285343
ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate
CID 155185476
2,6-dichloro-9-(2-pyrrolidin-1-ylethyl)purine
CID 24904110
6-chloro-9-pent-4-ynylpurin-2-amine
CID 125495382
9-(3-bromopropyl)-2-chloro-6-methoxypurine
CID 87244085
diethyl icosanedioate
CID 5058538
9-butyl-2-chloro-N-methylpurin-6-amine
CID 142222305
[2-(acetyloxymethyl)-4-(6-chloro-2-methylpurin-9-yl)butyl] acetate
CID 59017604

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2,6-dichloropurin-9-yl)heptanoate?
The IUPAC name of ethyl 7-(2,6-dichloropurin-9-yl)heptanoate (CID 118366979) is ethyl 7-(2,6-dichloropurin-9-yl)heptanoate.
What is the SMILES notation for ethyl 7-(2,6-dichloropurin-9-yl)heptanoate?
The canonical SMILES for ethyl 7-(2,6-dichloropurin-9-yl)heptanoate is CCOC(=O)CCCCCCn1cnc2c(Cl)nc(Cl)nc21.
What is the InChIKey of ethyl 7-(2,6-dichloropurin-9-yl)heptanoate?
The InChIKey is UIMQTRBQOBSYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N4O2/c1-2-22-10(21)7-5-3-4-6-8-20-9-17-11-12(15)18-14(16)19-13(11)20/h9H,2-8H2,1H3.
What are the key properties of ethyl 7-(2,6-dichloropurin-9-yl)heptanoate?
ethyl 7-(2,6-dichloropurin-9-yl)heptanoate has a molecular weight of 345.23 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2,6-dichloropurin-9-yl)heptanoate is sourced from PubChem (CID 118366979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).