6-(ethynylamino)-1H-pyrimidin-2-one

C6H5N3O — CID 90023101

IUPAC6-(ethynylamino)-1H-pyrimidin-2-one
SMILESC#CNc1ccnc(=O)[nH]1
InChIInChI=1S/C6H5N3O/c1-2-7-5-3-4-8-6(10)9-5/h1,3-4H,(H2,7,8,9,10)
InChIKeyFTQHFRXEVNGQIV-UHFFFAOYSA-N
MW135.13 g/mol
LogP-0.23
Rot. Bonds1

About 6-(ethynylamino)-1H-pyrimidin-2-one

6-(ethynylamino)-1H-pyrimidin-2-one (PubChem CID 90023101) has the molecular formula C6H5N3O and a molecular weight of 135.13 g/mol. Its IUPAC name is 6-(ethynylamino)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-(ethynylamino)-1H-pyrimidin-2-one
PubChem CID90023101
Molecular FormulaC6H5N3O
Molecular Weight135.13 g/mol
Exact Mass135.04
IUPAC Name6-(ethynylamino)-1H-pyrimidin-2-one
SMILESC#CNc1ccnc(=O)[nH]1
InChIInChI=1S/C6H5N3O/c1-2-7-5-3-4-8-6(10)9-5/h1,3-4H,(H2,7,8,9,10)
InChIKeyFTQHFRXEVNGQIV-UHFFFAOYSA-N
XLogP-0.23
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.13
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(ethynylamino)-1H-pyrimidin-2-one?
The IUPAC name of 6-(ethynylamino)-1H-pyrimidin-2-one (CID 90023101) is 6-(ethynylamino)-1H-pyrimidin-2-one.
What is the SMILES notation for 6-(ethynylamino)-1H-pyrimidin-2-one?
The canonical SMILES for 6-(ethynylamino)-1H-pyrimidin-2-one is C#CNc1ccnc(=O)[nH]1.
What is the InChIKey of 6-(ethynylamino)-1H-pyrimidin-2-one?
The InChIKey is FTQHFRXEVNGQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O/c1-2-7-5-3-4-8-6(10)9-5/h1,3-4H,(H2,7,8,9,10).
What are the key properties of 6-(ethynylamino)-1H-pyrimidin-2-one?
6-(ethynylamino)-1H-pyrimidin-2-one has a molecular weight of 135.13 g/mol, XLogP of -0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethynylamino)-1H-pyrimidin-2-one is sourced from PubChem (CID 90023101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).