5-but-2-ynyl-4-hydroxy-2-methyl-1H-pyrimidin-6-one

C9H10N2O2 — CID 155460784

IUPAC5-but-2-ynyl-4-hydroxy-2-methyl-1H-pyrimidin-6-one
SMILESCC#CCc1c(O)nc(C)[nH]c1=O
InChIInChI=1S/C9H10N2O2/c1-3-4-5-7-8(12)10-6(2)11-9(7)13/h5H2,1-2H3,(H2,10,11,12,13)
InChIKeyDAGJNLRMPPKNMO-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.35
Rot. Bonds1

About 5-but-2-ynyl-4-hydroxy-2-methyl-1H-pyrimidin-6-one

5-but-2-ynyl-4-hydroxy-2-methyl-1H-pyrimidin-6-one (PubChem CID 155460784) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 5-but-2-ynyl-4-hydroxy-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-but-2-ynyl-4-hydroxy-2-methyl-1H-pyrimidin-6-one
PubChem CID155460784
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name5-but-2-ynyl-4-hydroxy-2-methyl-1H-pyrimidin-6-one
SMILESCC#CCc1c(O)nc(C)[nH]c1=O
InChIInChI=1S/C9H10N2O2/c1-3-4-5-7-8(12)10-6(2)11-9(7)13/h5H2,1-2H3,(H2,10,11,12,13)
InChIKeyDAGJNLRMPPKNMO-UHFFFAOYSA-N
XLogP0.35
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-but-2-ynyl-4-hydroxy-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-but-2-ynyl-4-hydroxy-2-methyl-1H-pyrimidin-6-one (CID 155460784) is 5-but-2-ynyl-4-hydroxy-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-but-2-ynyl-4-hydroxy-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-but-2-ynyl-4-hydroxy-2-methyl-1H-pyrimidin-6-one is CC#CCc1c(O)nc(C)[nH]c1=O.
What is the InChIKey of 5-but-2-ynyl-4-hydroxy-2-methyl-1H-pyrimidin-6-one?
The InChIKey is DAGJNLRMPPKNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-3-4-5-7-8(12)10-6(2)11-9(7)13/h5H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 5-but-2-ynyl-4-hydroxy-2-methyl-1H-pyrimidin-6-one?
5-but-2-ynyl-4-hydroxy-2-methyl-1H-pyrimidin-6-one has a molecular weight of 178.19 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-ynyl-4-hydroxy-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 155460784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).