4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one

C9H11N3O — CID 136880849

IUPAC4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one
SMILESC#CC(CC)Nc1cc(=O)[nH]cn1
InChIInChI=1S/C9H11N3O/c1-3-7(4-2)12-8-5-9(13)11-6-10-8/h1,5-7H,4H2,2H3,(H2,10,11,12,13)
InChIKeyDZLUOBVLLWIXQH-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.59
Rot. Bonds3

About 4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one

4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 136880849) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one
PubChem CID136880849
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one
SMILESC#CC(CC)Nc1cc(=O)[nH]cn1
InChIInChI=1S/C9H11N3O/c1-3-7(4-2)12-8-5-9(13)11-6-10-8/h1,5-7H,4H2,2H3,(H2,10,11,12,13)
InChIKeyDZLUOBVLLWIXQH-UHFFFAOYSA-N
XLogP0.59
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one (CID 136880849) is 4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one is C#CC(CC)Nc1cc(=O)[nH]cn1.
What is the InChIKey of 4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is DZLUOBVLLWIXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-3-7(4-2)12-8-5-9(13)11-6-10-8/h1,5-7H,4H2,2H3,(H2,10,11,12,13).
What are the key properties of 4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one?
4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 177.21 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136880849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).