6-amino-3-(4-hydroxybut-2-ynyl)-2-methoxypyrimidin-4-one

C9H11N3O3 — CID 11665632

IUPAC6-amino-3-(4-hydroxybut-2-ynyl)-2-methoxypyrimidin-4-one
SMILESCOc1nc(N)cc(=O)n1CC#CCO
InChIInChI=1S/C9H11N3O3/c1-15-9-11-7(10)6-8(14)12(9)4-2-3-5-13/h6,13H,4-5,10H2,1H3
InChIKeyYDISTKDHEBCCJY-UHFFFAOYSA-N
MW209.20 g/mol
LogP-1.17
Rot. Bonds2

About 6-amino-3-(4-hydroxybut-2-ynyl)-2-methoxypyrimidin-4-one

6-amino-3-(4-hydroxybut-2-ynyl)-2-methoxypyrimidin-4-one (PubChem CID 11665632) has the molecular formula C9H11N3O3 and a molecular weight of 209.20 g/mol. Its IUPAC name is 6-amino-3-(4-hydroxybut-2-ynyl)-2-methoxypyrimidin-4-one.

Molecular Properties

Compound Name6-amino-3-(4-hydroxybut-2-ynyl)-2-methoxypyrimidin-4-one
PubChem CID11665632
Molecular FormulaC9H11N3O3
Molecular Weight209.20 g/mol
Exact Mass209.08
IUPAC Name6-amino-3-(4-hydroxybut-2-ynyl)-2-methoxypyrimidin-4-one
SMILESCOc1nc(N)cc(=O)n1CC#CCO
InChIInChI=1S/C9H11N3O3/c1-15-9-11-7(10)6-8(14)12(9)4-2-3-5-13/h6,13H,4-5,10H2,1H3
InChIKeyYDISTKDHEBCCJY-UHFFFAOYSA-N
XLogP-1.17
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-amino-3-(4-hydroxybut-2-ynyl)-2-methoxypyrimidin-4-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 6-amino-3-(4-hydroxybut-2-ynyl)-2-methoxypyrimidin-4-one?
The IUPAC name of 6-amino-3-(4-hydroxybut-2-ynyl)-2-methoxypyrimidin-4-one (CID 11665632) is 6-amino-3-(4-hydroxybut-2-ynyl)-2-methoxypyrimidin-4-one.
What is the SMILES notation for 6-amino-3-(4-hydroxybut-2-ynyl)-2-methoxypyrimidin-4-one?
The canonical SMILES for 6-amino-3-(4-hydroxybut-2-ynyl)-2-methoxypyrimidin-4-one is COc1nc(N)cc(=O)n1CC#CCO.
What is the InChIKey of 6-amino-3-(4-hydroxybut-2-ynyl)-2-methoxypyrimidin-4-one?
The InChIKey is YDISTKDHEBCCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-15-9-11-7(10)6-8(14)12(9)4-2-3-5-13/h6,13H,4-5,10H2,1H3.
What are the key properties of 6-amino-3-(4-hydroxybut-2-ynyl)-2-methoxypyrimidin-4-one?
6-amino-3-(4-hydroxybut-2-ynyl)-2-methoxypyrimidin-4-one has a molecular weight of 209.20 g/mol, XLogP of -1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(4-hydroxybut-2-ynyl)-2-methoxypyrimidin-4-one is sourced from PubChem (CID 11665632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).