4-(2-ethoxypyrimidin-5-yl)but-3-ynamide

C10H11N3O2 — CID 170473023

IUPAC4-(2-ethoxypyrimidin-5-yl)but-3-ynamide
SMILESCCOc1ncc(C#CCC(N)=O)cn1
InChIInChI=1S/C10H11N3O2/c1-2-15-10-12-6-8(7-13-10)4-3-5-9(11)14/h6-7H,2,5H2,1H3,(H2,11,14)
InChIKeyXHEURMTXCUUJOG-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.10
Rot. Bonds3

About 4-(2-ethoxypyrimidin-5-yl)but-3-ynamide

4-(2-ethoxypyrimidin-5-yl)but-3-ynamide (PubChem CID 170473023) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 4-(2-ethoxypyrimidin-5-yl)but-3-ynamide.

Molecular Properties

Compound Name4-(2-ethoxypyrimidin-5-yl)but-3-ynamide
PubChem CID170473023
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name4-(2-ethoxypyrimidin-5-yl)but-3-ynamide
SMILESCCOc1ncc(C#CCC(N)=O)cn1
InChIInChI=1S/C10H11N3O2/c1-2-15-10-12-6-8(7-13-10)4-3-5-9(11)14/h6-7H,2,5H2,1H3,(H2,11,14)
InChIKeyXHEURMTXCUUJOG-UHFFFAOYSA-N
XLogP0.10
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxypyrimidin-5-yl)but-3-ynamide
CID 170472712
4-(2-fluoropyrimidin-5-yl)but-3-ynamide
CID 170472464
4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-ynamide
CID 170473388
4-(6-amino-5-methyl-3-pyridinyl)but-3-ynamide
CID 170472675
ethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate
CID 170471040
2-ethoxy-5-(2-phenylethynyl)pyrimidine
CID 44592675
5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid
CID 170473449
4-(3,5-dimethoxyphenyl)but-3-ynamide
CID 170473319
4-(3,5-dimethyl-2-pyridinyl)but-3-ynamide
CID 170472760
4-(5-amino-3-pyridinyl)but-3-ynamide
CID 170472473
4-(1-tert-butylpyrazol-4-yl)but-3-ynamide
CID 170473000
4-pyrimidin-2-ylbut-3-ynamide
CID 170472431

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxypyrimidin-5-yl)but-3-ynamide?
The IUPAC name of 4-(2-ethoxypyrimidin-5-yl)but-3-ynamide (CID 170473023) is 4-(2-ethoxypyrimidin-5-yl)but-3-ynamide.
What is the SMILES notation for 4-(2-ethoxypyrimidin-5-yl)but-3-ynamide?
The canonical SMILES for 4-(2-ethoxypyrimidin-5-yl)but-3-ynamide is CCOc1ncc(C#CCC(N)=O)cn1.
What is the InChIKey of 4-(2-ethoxypyrimidin-5-yl)but-3-ynamide?
The InChIKey is XHEURMTXCUUJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-2-15-10-12-6-8(7-13-10)4-3-5-9(11)14/h6-7H,2,5H2,1H3,(H2,11,14).
What are the key properties of 4-(2-ethoxypyrimidin-5-yl)but-3-ynamide?
4-(2-ethoxypyrimidin-5-yl)but-3-ynamide has a molecular weight of 205.22 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxypyrimidin-5-yl)but-3-ynamide is sourced from PubChem (CID 170473023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).