5-hept-1-ynyl-1H-pyrimidine-2,4-dione

C11H14N2O2 — CID 11492161

IUPAC5-hept-1-ynyl-1H-pyrimidine-2,4-dione
SMILESCCCCCC#Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H14N2O2/c1-2-3-4-5-6-7-9-8-12-11(15)13-10(9)14/h8H,2-5H2,1H3,(H2,12,13,14,15)
InChIKeyTVNYPTXTMJEKAN-UHFFFAOYSA-N
MW206.25 g/mol
LogP1.00
Rot. Bonds3

About 5-hept-1-ynyl-1H-pyrimidine-2,4-dione

5-hept-1-ynyl-1H-pyrimidine-2,4-dione (PubChem CID 11492161) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 5-hept-1-ynyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-hept-1-ynyl-1H-pyrimidine-2,4-dione
PubChem CID11492161
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name5-hept-1-ynyl-1H-pyrimidine-2,4-dione
SMILESCCCCCC#Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H14N2O2/c1-2-3-4-5-6-7-9-8-12-11(15)13-10(9)14/h8H,2-5H2,1H3,(H2,12,13,14,15)
InChIKeyTVNYPTXTMJEKAN-UHFFFAOYSA-N
XLogP1.00
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-hept-1-ynyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-hept-1-ynyl-1H-pyrimidine-2,4-dione (CID 11492161) is 5-hept-1-ynyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-hept-1-ynyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-hept-1-ynyl-1H-pyrimidine-2,4-dione is CCCCCC#Cc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-hept-1-ynyl-1H-pyrimidine-2,4-dione?
The InChIKey is TVNYPTXTMJEKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-2-3-4-5-6-7-9-8-12-11(15)13-10(9)14/h8H,2-5H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-hept-1-ynyl-1H-pyrimidine-2,4-dione?
5-hept-1-ynyl-1H-pyrimidine-2,4-dione has a molecular weight of 206.25 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hept-1-ynyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11492161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).