tert-butyl (2R)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-phenylpropanoate

C19H23N5O2 — CID 133452948

IUPACtert-butyl (2R)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-phenylpropanoate
SMILESCc1cc(N[C@H](Cc2ccccc2)C(=O)OC(C)(C)C)n2ncnc2n1
InChIInChI=1S/C19H23N5O2/c1-13-10-16(24-18(22-13)20-12-21-24)23-15(17(25)26-19(2,3)4)11-14-8-6-5-7-9-14/h5-10,12,15,23H,11H2,1-4H3/t15-/m1/s1
InChIKeyYTXCXTQNCDEZOL-OAHLLOKOSA-N
MW353.43 g/mol
LogP2.80
Rot. Bonds5

About tert-butyl (2R)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-phenylpropanoate

tert-butyl (2R)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-phenylpropanoate (PubChem CID 133452948) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-phenylpropanoate
PubChem CID133452948
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Nametert-butyl (2R)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-phenylpropanoate
SMILESCc1cc(N[C@H](Cc2ccccc2)C(=O)OC(C)(C)C)n2ncnc2n1
InChIInChI=1S/C19H23N5O2/c1-13-10-16(24-18(22-13)20-12-21-24)23-15(17(25)26-19(2,3)4)11-14-8-6-5-7-9-14/h5-10,12,15,23H,11H2,1-4H3/t15-/m1/s1
InChIKeyYTXCXTQNCDEZOL-OAHLLOKOSA-N
XLogP2.80
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2R)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-phenylpropanoate (CID 133452948) is tert-butyl (2R)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2R)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-phenylpropanoate is Cc1cc(N[C@H](Cc2ccccc2)C(=O)OC(C)(C)C)n2ncnc2n1.
What is the InChIKey of tert-butyl (2R)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-phenylpropanoate?
The InChIKey is YTXCXTQNCDEZOL-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-13-10-16(24-18(22-13)20-12-21-24)23-15(17(25)26-19(2,3)4)11-14-8-6-5-7-9-14/h5-10,12,15,23H,11H2,1-4H3/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-phenylpropanoate?
tert-butyl (2R)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-phenylpropanoate has a molecular weight of 353.43 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-phenylpropanoate is sourced from PubChem (CID 133452948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).