ethyl 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]acetate

C19H24N6O2 — CID 1433950

IUPACethyl 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]acetate
SMILESCCOC(=O)CNc1nc(C(C)(C)C)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C19H24N6O2/c1-5-27-14(26)11-20-16-15-17(22-18(21-16)19(2,3)4)25(24-23-15)12-13-9-7-6-8-10-13/h6-10H,5,11-12H2,1-4H3,(H,20,21,22)
InChIKeyNULPAKSGKRKGQO-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.54
Rot. Bonds6

About ethyl 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]acetate

ethyl 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]acetate (PubChem CID 1433950) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is ethyl 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]acetate
PubChem CID1433950
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Nameethyl 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]acetate
SMILESCCOC(=O)CNc1nc(C(C)(C)C)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C19H24N6O2/c1-5-27-14(26)11-20-16-15-17(22-18(21-16)19(2,3)4)25(24-23-15)12-13-9-7-6-8-10-13/h6-10H,5,11-12H2,1-4H3,(H,20,21,22)
InChIKeyNULPAKSGKRKGQO-UHFFFAOYSA-N
XLogP2.54
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]acetate?
The IUPAC name of ethyl 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]acetate (CID 1433950) is ethyl 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]acetate is CCOC(=O)CNc1nc(C(C)(C)C)nc2c1nnn2Cc1ccccc1.
What is the InChIKey of ethyl 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]acetate?
The InChIKey is NULPAKSGKRKGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2/c1-5-27-14(26)11-20-16-15-17(22-18(21-16)19(2,3)4)25(24-23-15)12-13-9-7-6-8-10-13/h6-10H,5,11-12H2,1-4H3,(H,20,21,22).
What are the key properties of ethyl 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]acetate?
ethyl 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]acetate has a molecular weight of 368.44 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]acetate is sourced from PubChem (CID 1433950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).