ethyl 2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane-5-carboxylate

C13H18N4O2 — CID 170756026

IUPACethyl 2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane-5-carboxylate
SMILESCCOC(=O)C1CNCC12CN(c1ncccn1)C2
InChIInChI=1S/C13H18N4O2/c1-2-19-11(18)10-6-14-7-13(10)8-17(9-13)12-15-4-3-5-16-12/h3-5,10,14H,2,6-9H2,1H3
InChIKeyCPEGZWHZRUDFTB-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.07
Rot. Bonds3

About ethyl 2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane-5-carboxylate

ethyl 2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane-5-carboxylate (PubChem CID 170756026) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl 2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane-5-carboxylate
PubChem CID170756026
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Nameethyl 2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane-5-carboxylate
SMILESCCOC(=O)C1CNCC12CN(c1ncccn1)C2
InChIInChI=1S/C13H18N4O2/c1-2-19-11(18)10-6-14-7-13(10)8-17(9-13)12-15-4-3-5-16-12/h3-5,10,14H,2,6-9H2,1H3
InChIKeyCPEGZWHZRUDFTB-UHFFFAOYSA-N
XLogP0.07
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane-5-carboxylate?
The IUPAC name of ethyl 2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane-5-carboxylate (CID 170756026) is ethyl 2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for ethyl 2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for ethyl 2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane-5-carboxylate is CCOC(=O)C1CNCC12CN(c1ncccn1)C2.
What is the InChIKey of ethyl 2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane-5-carboxylate?
The InChIKey is CPEGZWHZRUDFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-2-19-11(18)10-6-14-7-13(10)8-17(9-13)12-15-4-3-5-16-12/h3-5,10,14H,2,6-9H2,1H3.
What are the key properties of ethyl 2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane-5-carboxylate?
ethyl 2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane-5-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 170756026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).