5-hept-1-ynyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione

C14H20N2O4 — CID 5274237

IUPAC5-hept-1-ynyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
SMILESCCCCCC#Cc1cn(COCCO)c(=O)[nH]c1=O
InChIInChI=1S/C14H20N2O4/c1-2-3-4-5-6-7-12-10-16(11-20-9-8-17)14(19)15-13(12)18/h10,17H,2-5,8-9,11H2,1H3,(H,15,18,19)
InChIKeyHKQOLURKIIFDNM-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.43
Rot. Bonds7

About 5-hept-1-ynyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione

5-hept-1-ynyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione (PubChem CID 5274237) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 5-hept-1-ynyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-hept-1-ynyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
PubChem CID5274237
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name5-hept-1-ynyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
SMILESCCCCCC#Cc1cn(COCCO)c(=O)[nH]c1=O
InChIInChI=1S/C14H20N2O4/c1-2-3-4-5-6-7-12-10-16(11-20-9-8-17)14(19)15-13(12)18/h10,17H,2-5,8-9,11H2,1H3,(H,15,18,19)
InChIKeyHKQOLURKIIFDNM-UHFFFAOYSA-N
XLogP0.43
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 5-hept-1-ynyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione (CID 5274237) is 5-hept-1-ynyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-hept-1-ynyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-hept-1-ynyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione is CCCCCC#Cc1cn(COCCO)c(=O)[nH]c1=O.
What is the InChIKey of 5-hept-1-ynyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione?
The InChIKey is HKQOLURKIIFDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-2-3-4-5-6-7-12-10-16(11-20-9-8-17)14(19)15-13(12)18/h10,17H,2-5,8-9,11H2,1H3,(H,15,18,19).
What are the key properties of 5-hept-1-ynyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione?
5-hept-1-ynyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione has a molecular weight of 280.32 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hept-1-ynyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 5274237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).