4-but-3-yn-2-yloxy-5-chloro-1H-pyrimidin-6-one

C8H7ClN2O2 — CID 106795085

IUPAC4-but-3-yn-2-yloxy-5-chloro-1H-pyrimidin-6-one
SMILESC#CC(C)Oc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H7ClN2O2/c1-3-5(2)13-8-6(9)7(12)10-4-11-8/h1,4-5H,2H3,(H,10,11,12)
InChIKeyQUUDFFZNFDEICU-UHFFFAOYSA-N
MW198.61 g/mol
LogP0.82
Rot. Bonds2

About 4-but-3-yn-2-yloxy-5-chloro-1H-pyrimidin-6-one

4-but-3-yn-2-yloxy-5-chloro-1H-pyrimidin-6-one (PubChem CID 106795085) has the molecular formula C8H7ClN2O2 and a molecular weight of 198.61 g/mol. Its IUPAC name is 4-but-3-yn-2-yloxy-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-but-3-yn-2-yloxy-5-chloro-1H-pyrimidin-6-one
PubChem CID106795085
Molecular FormulaC8H7ClN2O2
Molecular Weight198.61 g/mol
Exact Mass198.02
IUPAC Name4-but-3-yn-2-yloxy-5-chloro-1H-pyrimidin-6-one
SMILESC#CC(C)Oc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H7ClN2O2/c1-3-5(2)13-8-6(9)7(12)10-4-11-8/h1,4-5H,2H3,(H,10,11,12)
InChIKeyQUUDFFZNFDEICU-UHFFFAOYSA-N
XLogP0.82
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.61
LogP ≤ 50.82
H-Bond Donors ≤ 51
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 4-but-3-yn-2-yloxy-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-but-3-yn-2-yloxy-5-chloro-1H-pyrimidin-6-one (CID 106795085) is 4-but-3-yn-2-yloxy-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-but-3-yn-2-yloxy-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-but-3-yn-2-yloxy-5-chloro-1H-pyrimidin-6-one is C#CC(C)Oc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-but-3-yn-2-yloxy-5-chloro-1H-pyrimidin-6-one?
The InChIKey is QUUDFFZNFDEICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O2/c1-3-5(2)13-8-6(9)7(12)10-4-11-8/h1,4-5H,2H3,(H,10,11,12).
What are the key properties of 4-but-3-yn-2-yloxy-5-chloro-1H-pyrimidin-6-one?
4-but-3-yn-2-yloxy-5-chloro-1H-pyrimidin-6-one has a molecular weight of 198.61 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-yn-2-yloxy-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 106795085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).