3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one

C9H11N3O — CID 63794032

IUPAC3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one
SMILESC#CCNCCn1cnccc1=O
InChIInChI=1S/C9H11N3O/c1-2-4-10-6-7-12-8-11-5-3-9(12)13/h1,3,5,8,10H,4,6-7H2
InChIKeyGIQBYCPXVCNNRB-UHFFFAOYSA-N
MW177.21 g/mol
LogP-0.53
Rot. Bonds4

About 3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one

3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one (PubChem CID 63794032) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one
PubChem CID63794032
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one
SMILESC#CCNCCn1cnccc1=O
InChIInChI=1S/C9H11N3O/c1-2-4-10-6-7-12-8-11-5-3-9(12)13/h1,3,5,8,10H,4,6-7H2
InChIKeyGIQBYCPXVCNNRB-UHFFFAOYSA-N
XLogP-0.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one (CID 63794032) is 3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one is C#CCNCCn1cnccc1=O.
What is the InChIKey of 3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one?
The InChIKey is GIQBYCPXVCNNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-2-4-10-6-7-12-8-11-5-3-9(12)13/h1,3,5,8,10H,4,6-7H2.
What are the key properties of 3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one?
3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one has a molecular weight of 177.21 g/mol, XLogP of -0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 63794032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).