2-(but-2-ynylamino)-5-chloro-1H-pyrimidin-6-one

C8H8ClN3O — CID 127009373

IUPAC2-(but-2-ynylamino)-5-chloro-1H-pyrimidin-6-one
SMILESCC#CCNc1ncc(Cl)c(=O)[nH]1
InChIInChI=1S/C8H8ClN3O/c1-2-3-4-10-8-11-5-6(9)7(13)12-8/h5H,4H2,1H3,(H2,10,11,12,13)
InChIKeyWVXINBAUPJAYCO-UHFFFAOYSA-N
MW197.62 g/mol
LogP0.86
Rot. Bonds2

About 2-(but-2-ynylamino)-5-chloro-1H-pyrimidin-6-one

2-(but-2-ynylamino)-5-chloro-1H-pyrimidin-6-one (PubChem CID 127009373) has the molecular formula C8H8ClN3O and a molecular weight of 197.62 g/mol. Its IUPAC name is 2-(but-2-ynylamino)-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(but-2-ynylamino)-5-chloro-1H-pyrimidin-6-one
PubChem CID127009373
Molecular FormulaC8H8ClN3O
Molecular Weight197.62 g/mol
Exact Mass197.04
IUPAC Name2-(but-2-ynylamino)-5-chloro-1H-pyrimidin-6-one
SMILESCC#CCNc1ncc(Cl)c(=O)[nH]1
InChIInChI=1S/C8H8ClN3O/c1-2-3-4-10-8-11-5-6(9)7(13)12-8/h5H,4H2,1H3,(H2,10,11,12,13)
InChIKeyWVXINBAUPJAYCO-UHFFFAOYSA-N
XLogP0.86
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 50.86
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 2-(but-2-ynylamino)-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 2-(but-2-ynylamino)-5-chloro-1H-pyrimidin-6-one (CID 127009373) is 2-(but-2-ynylamino)-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(but-2-ynylamino)-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 2-(but-2-ynylamino)-5-chloro-1H-pyrimidin-6-one is CC#CCNc1ncc(Cl)c(=O)[nH]1.
What is the InChIKey of 2-(but-2-ynylamino)-5-chloro-1H-pyrimidin-6-one?
The InChIKey is WVXINBAUPJAYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O/c1-2-3-4-10-8-11-5-6(9)7(13)12-8/h5H,4H2,1H3,(H2,10,11,12,13).
What are the key properties of 2-(but-2-ynylamino)-5-chloro-1H-pyrimidin-6-one?
2-(but-2-ynylamino)-5-chloro-1H-pyrimidin-6-one has a molecular weight of 197.62 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-2-ynylamino)-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 127009373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).