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

C9H9N3O2 — CID 170472712

IUPAC4-(2-methoxypyrimidin-5-yl)but-3-ynamide
SMILESCOc1ncc(C#CCC(N)=O)cn1
InChIInChI=1S/C9H9N3O2/c1-14-9-11-5-7(6-12-9)3-2-4-8(10)13/h5-6H,4H2,1H3,(H2,10,13)
InChIKeyRYQJTOHUBZCKBC-UHFFFAOYSA-N
MW191.19 g/mol
LogP-0.29
Rot. Bonds2

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

4-(2-methoxypyrimidin-5-yl)but-3-ynamide (PubChem CID 170472712) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 4-(2-methoxypyrimidin-5-yl)but-3-ynamide.

Molecular Properties

Compound Name4-(2-methoxypyrimidin-5-yl)but-3-ynamide
PubChem CID170472712
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name4-(2-methoxypyrimidin-5-yl)but-3-ynamide
SMILESCOc1ncc(C#CCC(N)=O)cn1
InChIInChI=1S/C9H9N3O2/c1-14-9-11-5-7(6-12-9)3-2-4-8(10)13/h5-6H,4H2,1H3,(H2,10,13)
InChIKeyRYQJTOHUBZCKBC-UHFFFAOYSA-N
XLogP-0.29
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxypyrimidin-5-yl)but-3-ynamide?
The IUPAC name of 4-(2-methoxypyrimidin-5-yl)but-3-ynamide (CID 170472712) is 4-(2-methoxypyrimidin-5-yl)but-3-ynamide.
What is the SMILES notation for 4-(2-methoxypyrimidin-5-yl)but-3-ynamide?
The canonical SMILES for 4-(2-methoxypyrimidin-5-yl)but-3-ynamide is COc1ncc(C#CCC(N)=O)cn1.
What is the InChIKey of 4-(2-methoxypyrimidin-5-yl)but-3-ynamide?
The InChIKey is RYQJTOHUBZCKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-14-9-11-5-7(6-12-9)3-2-4-8(10)13/h5-6H,4H2,1H3,(H2,10,13).
What are the key properties of 4-(2-methoxypyrimidin-5-yl)but-3-ynamide?
4-(2-methoxypyrimidin-5-yl)but-3-ynamide has a molecular weight of 191.19 g/mol, XLogP of -0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxypyrimidin-5-yl)but-3-ynamide is sourced from PubChem (CID 170472712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).