ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate

C16H22N8O3 — CID 71798122

IUPACethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CN(c3ncnc4c3nnn4C)C2)CC1
InChIInChI=1S/C16H22N8O3/c1-3-27-16(26)23-6-4-22(5-7-23)15(25)11-8-24(9-11)14-12-13(17-10-18-14)21(2)20-19-12/h10-11H,3-9H2,1-2H3
InChIKeyHYXPRUJZSXDJTG-UHFFFAOYSA-N
MW374.41 g/mol
LogP-0.50
Rot. Bonds3

About ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 71798122) has the molecular formula C16H22N8O3 and a molecular weight of 374.41 g/mol. Its IUPAC name is ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID71798122
Molecular FormulaC16H22N8O3
Molecular Weight374.41 g/mol
Exact Mass374.18
IUPAC Nameethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CN(c3ncnc4c3nnn4C)C2)CC1
InChIInChI=1S/C16H22N8O3/c1-3-27-16(26)23-6-4-22(5-7-23)15(25)11-8-24(9-11)14-12-13(17-10-18-14)21(2)20-19-12/h10-11H,3-9H2,1-2H3
InChIKeyHYXPRUJZSXDJTG-UHFFFAOYSA-N
XLogP-0.50
TPSA109.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate (CID 71798122) is ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CN(c3ncnc4c3nnn4C)C2)CC1.
What is the InChIKey of ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is HYXPRUJZSXDJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8O3/c1-3-27-16(26)23-6-4-22(5-7-23)15(25)11-8-24(9-11)14-12-13(17-10-18-14)21(2)20-19-12/h10-11H,3-9H2,1-2H3.
What are the key properties of ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 374.41 g/mol, XLogP of -0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 71798122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).