ethyl (E)-3-(dimethylamino)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)prop-2-enoate

C13H17N5O2 — CID 139049380

IUPACethyl (E)-3-(dimethylamino)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/N(C)C)c1cc(C)nc2ncnn12
InChIInChI=1S/C13H17N5O2/c1-5-20-12(19)10(7-17(3)4)11-6-9(2)16-13-14-8-15-18(11)13/h6-8H,5H2,1-4H3/b10-7+
InChIKeyOTSHYWWBGPBWRH-JXMROGBWSA-N
MW275.31 g/mol
LogP0.90
Rot. Bonds4

About ethyl (E)-3-(dimethylamino)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)prop-2-enoate

ethyl (E)-3-(dimethylamino)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)prop-2-enoate (PubChem CID 139049380) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is ethyl (E)-3-(dimethylamino)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(dimethylamino)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)prop-2-enoate
PubChem CID139049380
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Nameethyl (E)-3-(dimethylamino)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/N(C)C)c1cc(C)nc2ncnn12
InChIInChI=1S/C13H17N5O2/c1-5-20-12(19)10(7-17(3)4)11-6-9(2)16-13-14-8-15-18(11)13/h6-8H,5H2,1-4H3/b10-7+
InChIKeyOTSHYWWBGPBWRH-JXMROGBWSA-N
XLogP0.90
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(dimethylamino)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(dimethylamino)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)prop-2-enoate (CID 139049380) is ethyl (E)-3-(dimethylamino)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(dimethylamino)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(dimethylamino)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)prop-2-enoate is CCOC(=O)/C(=C/N(C)C)c1cc(C)nc2ncnn12.
What is the InChIKey of ethyl (E)-3-(dimethylamino)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)prop-2-enoate?
The InChIKey is OTSHYWWBGPBWRH-JXMROGBWSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-5-20-12(19)10(7-17(3)4)11-6-9(2)16-13-14-8-15-18(11)13/h6-8H,5H2,1-4H3/b10-7+.
What are the key properties of ethyl (E)-3-(dimethylamino)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)prop-2-enoate?
ethyl (E)-3-(dimethylamino)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)prop-2-enoate has a molecular weight of 275.31 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(dimethylamino)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)prop-2-enoate is sourced from PubChem (CID 139049380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).