methyl 6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]hexanoate

C13H19N5O2 — CID 39772396

IUPACmethyl 6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1cc(C)nc2ncnn12
InChIInChI=1S/C13H19N5O2/c1-10-8-11(18-13(17-10)15-9-16-18)14-7-5-3-4-6-12(19)20-2/h8-9,14H,3-7H2,1-2H3
InChIKeyAHLFAXDLOGKCEX-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.58
Rot. Bonds7

About methyl 6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]hexanoate

methyl 6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]hexanoate (PubChem CID 39772396) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is methyl 6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]hexanoate
PubChem CID39772396
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Namemethyl 6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1cc(C)nc2ncnn12
InChIInChI=1S/C13H19N5O2/c1-10-8-11(18-13(17-10)15-9-16-18)14-7-5-3-4-6-12(19)20-2/h8-9,14H,3-7H2,1-2H3
InChIKeyAHLFAXDLOGKCEX-UHFFFAOYSA-N
XLogP1.58
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate
CID 60810672
N,N-diethyl-3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanamide
CID 60926639
5-methyl-N-(5-methylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 79003007
5-methyl-N-(3-propoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 82944187
5-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 79040439
1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]pentan-3-ol
CID 115702113
methyl 3-[methyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoate
CID 62005412
5-methyl-N-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 63226890
ethyl 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoate
CID 102918711
4-methyl-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]pentanoic acid
CID 82683204
2-[1-[[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]cyclobutyl]acetic acid
CID 81161249
methyl 2-methyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]pentanoate
CID 62004554

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]hexanoate?
The IUPAC name of methyl 6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]hexanoate (CID 39772396) is methyl 6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]hexanoate?
The canonical SMILES for methyl 6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]hexanoate is COC(=O)CCCCCNc1cc(C)nc2ncnn12.
What is the InChIKey of methyl 6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]hexanoate?
The InChIKey is AHLFAXDLOGKCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-10-8-11(18-13(17-10)15-9-16-18)14-7-5-3-4-6-12(19)20-2/h8-9,14H,3-7H2,1-2H3.
What are the key properties of methyl 6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]hexanoate?
methyl 6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]hexanoate has a molecular weight of 277.33 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]hexanoate is sourced from PubChem (CID 39772396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).