ethyl 4-(7H-purin-6-yl)piperazine-1-carboxylate

C12H16N6O2 — CID 2155070

IUPACethyl 4-(7H-purin-6-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C12H16N6O2/c1-2-20-12(19)18-5-3-17(4-6-18)11-9-10(14-7-13-9)15-8-16-11/h7-8H,2-6H2,1H3,(H,13,14,15,16)
InChIKeyNVDONUZZBAEOBG-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.63
Rot. Bonds2

About ethyl 4-(7H-purin-6-yl)piperazine-1-carboxylate

ethyl 4-(7H-purin-6-yl)piperazine-1-carboxylate (PubChem CID 2155070) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is ethyl 4-(7H-purin-6-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(7H-purin-6-yl)piperazine-1-carboxylate
PubChem CID2155070
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Nameethyl 4-(7H-purin-6-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C12H16N6O2/c1-2-20-12(19)18-5-3-17(4-6-18)11-9-10(14-7-13-9)15-8-16-11/h7-8H,2-6H2,1H3,(H,13,14,15,16)
InChIKeyNVDONUZZBAEOBG-UHFFFAOYSA-N
XLogP0.63
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7H-purin-6-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(7H-purin-6-yl)piperazine-1-carboxylate (CID 2155070) is ethyl 4-(7H-purin-6-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(7H-purin-6-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(7H-purin-6-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of ethyl 4-(7H-purin-6-yl)piperazine-1-carboxylate?
The InChIKey is NVDONUZZBAEOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-2-20-12(19)18-5-3-17(4-6-18)11-9-10(14-7-13-9)15-8-16-11/h7-8H,2-6H2,1H3,(H,13,14,15,16).
What are the key properties of ethyl 4-(7H-purin-6-yl)piperazine-1-carboxylate?
ethyl 4-(7H-purin-6-yl)piperazine-1-carboxylate has a molecular weight of 276.30 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7H-purin-6-yl)piperazine-1-carboxylate is sourced from PubChem (CID 2155070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).