5-(6-oxooct-1-ynyl)-1H-pyrimidin-2-one

C12H14N2O2 — CID 167175257

IUPAC5-(6-oxooct-1-ynyl)-1H-pyrimidin-2-one
SMILESCCC(=O)CCCC#Cc1cnc(=O)[nH]c1
InChIInChI=1S/C12H14N2O2/c1-2-11(15)7-5-3-4-6-10-8-13-12(16)14-9-10/h8-9H,2-3,5,7H2,1H3,(H,13,14,16)
InChIKeyPTMRJNLQXFATQT-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.27
Rot. Bonds4

About 5-(6-oxooct-1-ynyl)-1H-pyrimidin-2-one

5-(6-oxooct-1-ynyl)-1H-pyrimidin-2-one (PubChem CID 167175257) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 5-(6-oxooct-1-ynyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-(6-oxooct-1-ynyl)-1H-pyrimidin-2-one
PubChem CID167175257
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name5-(6-oxooct-1-ynyl)-1H-pyrimidin-2-one
SMILESCCC(=O)CCCC#Cc1cnc(=O)[nH]c1
InChIInChI=1S/C12H14N2O2/c1-2-11(15)7-5-3-4-6-10-8-13-12(16)14-9-10/h8-9H,2-3,5,7H2,1H3,(H,13,14,16)
InChIKeyPTMRJNLQXFATQT-UHFFFAOYSA-N
XLogP1.27
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6-oxooct-1-ynyl)-1H-pyrimidin-2-one?
The IUPAC name of 5-(6-oxooct-1-ynyl)-1H-pyrimidin-2-one (CID 167175257) is 5-(6-oxooct-1-ynyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 5-(6-oxooct-1-ynyl)-1H-pyrimidin-2-one?
The canonical SMILES for 5-(6-oxooct-1-ynyl)-1H-pyrimidin-2-one is CCC(=O)CCCC#Cc1cnc(=O)[nH]c1.
What is the InChIKey of 5-(6-oxooct-1-ynyl)-1H-pyrimidin-2-one?
The InChIKey is PTMRJNLQXFATQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-11(15)7-5-3-4-6-10-8-13-12(16)14-9-10/h8-9H,2-3,5,7H2,1H3,(H,13,14,16).
What are the key properties of 5-(6-oxooct-1-ynyl)-1H-pyrimidin-2-one?
5-(6-oxooct-1-ynyl)-1H-pyrimidin-2-one has a molecular weight of 218.26 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-oxooct-1-ynyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 167175257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).