ethyl 2-(dimethylamino)-7H-purine-6-carboxylate

C10H13N5O2 — CID 14642255

IUPACethyl 2-(dimethylamino)-7H-purine-6-carboxylate
SMILESCCOC(=O)c1nc(N(C)C)nc2nc[nH]c12
InChIInChI=1S/C10H13N5O2/c1-4-17-9(16)7-6-8(12-5-11-6)14-10(13-7)15(2)3/h5H,4H2,1-3H3,(H,11,12,13,14)
InChIKeyYTKNAAXRFNZSOS-UHFFFAOYSA-N
MW235.25 g/mol
LogP0.60
Rot. Bonds3

About ethyl 2-(dimethylamino)-7H-purine-6-carboxylate

ethyl 2-(dimethylamino)-7H-purine-6-carboxylate (PubChem CID 14642255) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is ethyl 2-(dimethylamino)-7H-purine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(dimethylamino)-7H-purine-6-carboxylate
PubChem CID14642255
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Nameethyl 2-(dimethylamino)-7H-purine-6-carboxylate
SMILESCCOC(=O)c1nc(N(C)C)nc2nc[nH]c12
InChIInChI=1S/C10H13N5O2/c1-4-17-9(16)7-6-8(12-5-11-6)14-10(13-7)15(2)3/h5H,4H2,1-3H3,(H,11,12,13,14)
InChIKeyYTKNAAXRFNZSOS-UHFFFAOYSA-N
XLogP0.60
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dimethylamino)-7H-purine-6-carboxylate?
The IUPAC name of ethyl 2-(dimethylamino)-7H-purine-6-carboxylate (CID 14642255) is ethyl 2-(dimethylamino)-7H-purine-6-carboxylate.
What is the SMILES notation for ethyl 2-(dimethylamino)-7H-purine-6-carboxylate?
The canonical SMILES for ethyl 2-(dimethylamino)-7H-purine-6-carboxylate is CCOC(=O)c1nc(N(C)C)nc2nc[nH]c12.
What is the InChIKey of ethyl 2-(dimethylamino)-7H-purine-6-carboxylate?
The InChIKey is YTKNAAXRFNZSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-4-17-9(16)7-6-8(12-5-11-6)14-10(13-7)15(2)3/h5H,4H2,1-3H3,(H,11,12,13,14).
What are the key properties of ethyl 2-(dimethylamino)-7H-purine-6-carboxylate?
ethyl 2-(dimethylamino)-7H-purine-6-carboxylate has a molecular weight of 235.25 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dimethylamino)-7H-purine-6-carboxylate is sourced from PubChem (CID 14642255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).