ethyl (2R,3S)-3-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylbutanoate

C14H21N5O2 — CID 99798308

IUPACethyl (2R,3S)-3-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)[C@H](C)Nc1cc(CC)nc2ncnn12
InChIInChI=1S/C14H21N5O2/c1-5-11-7-12(19-14(18-11)15-8-16-19)17-10(4)9(3)13(20)21-6-2/h7-10,17H,5-6H2,1-4H3/t9-,10+/m1/s1
InChIKeyJSRSDRLJIZCPSQ-ZJUUUORDSA-N
MW291.36 g/mol
LogP1.69
Rot. Bonds6

About ethyl (2R,3S)-3-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylbutanoate

ethyl (2R,3S)-3-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylbutanoate (PubChem CID 99798308) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is ethyl (2R,3S)-3-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylbutanoate
PubChem CID99798308
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Nameethyl (2R,3S)-3-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)[C@H](C)Nc1cc(CC)nc2ncnn12
InChIInChI=1S/C14H21N5O2/c1-5-11-7-12(19-14(18-11)15-8-16-19)17-10(4)9(3)13(20)21-6-2/h7-10,17H,5-6H2,1-4H3/t9-,10+/m1/s1
InChIKeyJSRSDRLJIZCPSQ-ZJUUUORDSA-N
XLogP1.69
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoate
CID 133363441
propan-2-yl 3-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylpropanoate
CID 133325494
3-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-phenylbutan-2-ol
CID 133400016
ethyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]pentanoate
CID 133407087
(2S)-1-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propane-2-sulfonamide
CID 97252623
2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-N-propylpropanamide
CID 60658927
5-ethyl-N-(1-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133275891
N-(1-cyclopropylethyl)-5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 71937878
2-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]cycloheptane-1-carboxamide
CID 133421515
2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid
CID 43517144
ethyl 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate
CID 60810672
(2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid
CID 122050380

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylbutanoate?
The IUPAC name of ethyl (2R,3S)-3-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylbutanoate (CID 99798308) is ethyl (2R,3S)-3-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylbutanoate.
What is the SMILES notation for ethyl (2R,3S)-3-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylbutanoate?
The canonical SMILES for ethyl (2R,3S)-3-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylbutanoate is CCOC(=O)[C@H](C)[C@H](C)Nc1cc(CC)nc2ncnn12.
What is the InChIKey of ethyl (2R,3S)-3-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylbutanoate?
The InChIKey is JSRSDRLJIZCPSQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-5-11-7-12(19-14(18-11)15-8-16-19)17-10(4)9(3)13(20)21-6-2/h7-10,17H,5-6H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of ethyl (2R,3S)-3-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylbutanoate?
ethyl (2R,3S)-3-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylbutanoate has a molecular weight of 291.36 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylbutanoate is sourced from PubChem (CID 99798308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).