2-(6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide

C9H9N3O2 — CID 80718809

IUPAC2-(6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cn1cnccc1=O
InChIInChI=1S/C9H9N3O2/c1-2-4-11-8(13)6-12-7-10-5-3-9(12)14/h1,3,5,7H,4,6H2,(H,11,13)
InChIKeyLAVXGACHAHTTJK-UHFFFAOYSA-N
MW191.19 g/mol
LogP-1.01
Rot. Bonds3

About 2-(6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide

2-(6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide (PubChem CID 80718809) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2-(6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide
PubChem CID80718809
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name2-(6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cn1cnccc1=O
InChIInChI=1S/C9H9N3O2/c1-2-4-11-8(13)6-12-7-10-5-3-9(12)14/h1,3,5,7H,4,6H2,(H,11,13)
InChIKeyLAVXGACHAHTTJK-UHFFFAOYSA-N
XLogP-1.01
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 5-1.01
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 2-(6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide?
The IUPAC name of 2-(6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide (CID 80718809) is 2-(6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide is C#CCNC(=O)Cn1cnccc1=O.
What is the InChIKey of 2-(6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide?
The InChIKey is LAVXGACHAHTTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-2-4-11-8(13)6-12-7-10-5-3-9(12)14/h1,3,5,7H,4,6H2,(H,11,13).
What are the key properties of 2-(6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide?
2-(6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide has a molecular weight of 191.19 g/mol, XLogP of -1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxopyrimidin-1-yl)-N-prop-2-ynylacetamide is sourced from PubChem (CID 80718809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).