ethyl 2-[[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]acetate

C19H23ClN6O2 — CID 645582

IUPACethyl 2-[[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(C(C)(C)C)nc2c1nnn2Cc1ccccc1Cl
InChIInChI=1S/C19H23ClN6O2/c1-5-28-14(27)10-21-16-15-17(23-18(22-16)19(2,3)4)26(25-24-15)11-12-8-6-7-9-13(12)20/h6-9H,5,10-11H2,1-4H3,(H,21,22,23)
InChIKeyLRNLOKTWTOHGOL-UHFFFAOYSA-N
MW402.89 g/mol
LogP3.20
Rot. Bonds6

About ethyl 2-[[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]acetate

ethyl 2-[[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]acetate (PubChem CID 645582) has the molecular formula C19H23ClN6O2 and a molecular weight of 402.89 g/mol. Its IUPAC name is ethyl 2-[[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]acetate
PubChem CID645582
Molecular FormulaC19H23ClN6O2
Molecular Weight402.89 g/mol
Exact Mass402.16
IUPAC Nameethyl 2-[[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(C(C)(C)C)nc2c1nnn2Cc1ccccc1Cl
InChIInChI=1S/C19H23ClN6O2/c1-5-28-14(27)10-21-16-15-17(23-18(22-16)19(2,3)4)26(25-24-15)11-12-8-6-7-9-13(12)20/h6-9H,5,10-11H2,1-4H3,(H,21,22,23)
InChIKeyLRNLOKTWTOHGOL-UHFFFAOYSA-N
XLogP3.20
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]acetate?
The IUPAC name of ethyl 2-[[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]acetate (CID 645582) is ethyl 2-[[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]acetate is CCOC(=O)CNc1nc(C(C)(C)C)nc2c1nnn2Cc1ccccc1Cl.
What is the InChIKey of ethyl 2-[[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]acetate?
The InChIKey is LRNLOKTWTOHGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O2/c1-5-28-14(27)10-21-16-15-17(23-18(22-16)19(2,3)4)26(25-24-15)11-12-8-6-7-9-13(12)20/h6-9H,5,10-11H2,1-4H3,(H,21,22,23).
What are the key properties of ethyl 2-[[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]acetate?
ethyl 2-[[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]acetate has a molecular weight of 402.89 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]acetate is sourced from PubChem (CID 645582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).