1-prop-2-ynylpyrimidin-2-one

C7H6N2O — CID 45087605

IUPAC1-prop-2-ynylpyrimidin-2-one
SMILESC#CCn1cccnc1=O
InChIInChI=1S/C7H6N2O/c1-2-5-9-6-3-4-8-7(9)10/h1,3-4,6H,5H2
InChIKeyIPXWNFNSNUGKJY-UHFFFAOYSA-N
MW134.14 g/mol
LogP-0.12
Rot. Bonds1

About 1-prop-2-ynylpyrimidin-2-one

1-prop-2-ynylpyrimidin-2-one (PubChem CID 45087605) has the molecular formula C7H6N2O and a molecular weight of 134.14 g/mol. Its IUPAC name is 1-prop-2-ynylpyrimidin-2-one.

Molecular Properties

Compound Name1-prop-2-ynylpyrimidin-2-one
PubChem CID45087605
Molecular FormulaC7H6N2O
Molecular Weight134.14 g/mol
Exact Mass134.05
IUPAC Name1-prop-2-ynylpyrimidin-2-one
SMILESC#CCn1cccnc1=O
InChIInChI=1S/C7H6N2O/c1-2-5-9-6-3-4-8-7(9)10/h1,3-4,6H,5H2
InChIKeyIPXWNFNSNUGKJY-UHFFFAOYSA-N
XLogP-0.12
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2(1H)-Pyrimidinone, 1-methyl-
CID 138031
1-Propargyl-5-chloropyrimidin-2-one
CID 124987
1-Isopropyl-pyrimidin-2(1H)-one
CID 566427
2(1H)-Pyrimidinone, 5-fluoro-1-(2-propynyl)-
CID 3047352
Pyrimidine, 1-ethyl-1,2-dihydro-2-oxo-
CID 57672218
2(1H)-Pyrimidinone, 5-iodo-1-(2-propynyl)-
CID 3086264
Pyrimidine, 1,2-dihydro-2-oxo-1-propyl-
CID 60065675
N-vinyl pyrimidinone
CID 22929248
3-Allylpyrimidin-2-one
CID 54028822
1-(Fluoromethyl)pyrimidin-2-one
CID 142862886
1-Ethyl-3-methylpyrimidin-3-ium-2-one
CID 817739
1-(3-Fluoropropyl)pyrimidin-2-one
CID 116618261

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynylpyrimidin-2-one?
The IUPAC name of 1-prop-2-ynylpyrimidin-2-one (CID 45087605) is 1-prop-2-ynylpyrimidin-2-one.
What is the SMILES notation for 1-prop-2-ynylpyrimidin-2-one?
The canonical SMILES for 1-prop-2-ynylpyrimidin-2-one is C#CCn1cccnc1=O.
What is the InChIKey of 1-prop-2-ynylpyrimidin-2-one?
The InChIKey is IPXWNFNSNUGKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O/c1-2-5-9-6-3-4-8-7(9)10/h1,3-4,6H,5H2.
What are the key properties of 1-prop-2-ynylpyrimidin-2-one?
1-prop-2-ynylpyrimidin-2-one has a molecular weight of 134.14 g/mol, XLogP of -0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynylpyrimidin-2-one is sourced from PubChem (CID 45087605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).