ethyl 2-[5-(2-aminopyrimidin-5-yl)tetrazol-2-yl]acetate

C9H11N7O2 — CID 58042951

IUPACethyl 2-[5-(2-aminopyrimidin-5-yl)tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(-c2cnc(N)nc2)n1
InChIInChI=1S/C9H11N7O2/c1-2-18-7(17)5-16-14-8(13-15-16)6-3-11-9(10)12-4-6/h3-4H,2,5H2,1H3,(H2,10,11,12)
InChIKeyPTRZBEXDVHNGMU-UHFFFAOYSA-N
MW249.23 g/mol
LogP-0.72
Rot. Bonds4

About ethyl 2-[5-(2-aminopyrimidin-5-yl)tetrazol-2-yl]acetate

ethyl 2-[5-(2-aminopyrimidin-5-yl)tetrazol-2-yl]acetate (PubChem CID 58042951) has the molecular formula C9H11N7O2 and a molecular weight of 249.23 g/mol. Its IUPAC name is ethyl 2-[5-(2-aminopyrimidin-5-yl)tetrazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(2-aminopyrimidin-5-yl)tetrazol-2-yl]acetate
PubChem CID58042951
Molecular FormulaC9H11N7O2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Nameethyl 2-[5-(2-aminopyrimidin-5-yl)tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(-c2cnc(N)nc2)n1
InChIInChI=1S/C9H11N7O2/c1-2-18-7(17)5-16-14-8(13-15-16)6-3-11-9(10)12-4-6/h3-4H,2,5H2,1H3,(H2,10,11,12)
InChIKeyPTRZBEXDVHNGMU-UHFFFAOYSA-N
XLogP-0.72
TPSA121.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(2-aminopyrimidin-5-yl)tetrazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-(2-aminopyrimidin-5-yl)tetrazol-2-yl]acetate (CID 58042951) is ethyl 2-[5-(2-aminopyrimidin-5-yl)tetrazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(2-aminopyrimidin-5-yl)tetrazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-(2-aminopyrimidin-5-yl)tetrazol-2-yl]acetate is CCOC(=O)Cn1nnc(-c2cnc(N)nc2)n1.
What is the InChIKey of ethyl 2-[5-(2-aminopyrimidin-5-yl)tetrazol-2-yl]acetate?
The InChIKey is PTRZBEXDVHNGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O2/c1-2-18-7(17)5-16-14-8(13-15-16)6-3-11-9(10)12-4-6/h3-4H,2,5H2,1H3,(H2,10,11,12).
What are the key properties of ethyl 2-[5-(2-aminopyrimidin-5-yl)tetrazol-2-yl]acetate?
ethyl 2-[5-(2-aminopyrimidin-5-yl)tetrazol-2-yl]acetate has a molecular weight of 249.23 g/mol, XLogP of -0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(2-aminopyrimidin-5-yl)tetrazol-2-yl]acetate is sourced from PubChem (CID 58042951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).