methyl (E)-4-[[2-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]but-2-enoate

C13H15N5O3 — CID 154876875

IUPACmethyl (E)-4-[[2-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)Cc1nc2ncc(C)cn2n1
InChIInChI=1S/C13H15N5O3/c1-9-7-15-13-16-10(17-18(13)8-9)6-11(19)14-5-3-4-12(20)21-2/h3-4,7-8H,5-6H2,1-2H3,(H,14,19)/b4-3+
InChIKeyDYRYEDMPPPFXFH-ONEGZZNKSA-N
MW289.30 g/mol
LogP-0.18
Rot. Bonds5

About methyl (E)-4-[[2-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]but-2-enoate

methyl (E)-4-[[2-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]but-2-enoate (PubChem CID 154876875) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is methyl (E)-4-[[2-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[2-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]but-2-enoate
PubChem CID154876875
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Namemethyl (E)-4-[[2-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)Cc1nc2ncc(C)cn2n1
InChIInChI=1S/C13H15N5O3/c1-9-7-15-13-16-10(17-18(13)8-9)6-11(19)14-5-3-4-12(20)21-2/h3-4,7-8H,5-6H2,1-2H3,(H,14,19)/b4-3+
InChIKeyDYRYEDMPPPFXFH-ONEGZZNKSA-N
XLogP-0.18
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-[[2-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]but-2-enoate with MolForge

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Related Compounds

N-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19414650
N-propylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19414542
N-ethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19414697
Ethyl 5-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 122672942
Methyl 5-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 129298481
Methyl 5-aminopyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 129298482
3-(5-amino-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1H-pyridin-2-one
CID 135967964
Ethyl 6-carbamoylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 146049858
N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19414507
Methyl 2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)acetate
CID 19414602
ethyl (E)-3-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)but-2-enoate
CID 19414651
N-butylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19414698

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[2-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[2-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]but-2-enoate (CID 154876875) is methyl (E)-4-[[2-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[2-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[2-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)Cc1nc2ncc(C)cn2n1.
What is the InChIKey of methyl (E)-4-[[2-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]but-2-enoate?
The InChIKey is DYRYEDMPPPFXFH-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-9-7-15-13-16-10(17-18(13)8-9)6-11(19)14-5-3-4-12(20)21-2/h3-4,7-8H,5-6H2,1-2H3,(H,14,19)/b4-3+.
What are the key properties of methyl (E)-4-[[2-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]but-2-enoate?
methyl (E)-4-[[2-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]but-2-enoate has a molecular weight of 289.30 g/mol, XLogP of -0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[2-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]but-2-enoate is sourced from PubChem (CID 154876875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).