5-heptanoyl-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

C14H20N2O4 — CID 663021

IUPAC5-heptanoyl-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(C(=O)CCCCCC)c(=O)[nH]c1=O
InChIInChI=1S/C14H20N2O4/c1-3-5-6-7-8-10(17)11-12(18)15-14(20)16(9-4-2)13(11)19/h4,19H,2-3,5-9H2,1H3,(H,15,18,20)
InChIKeyLDJJIVRJQPUXJG-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.58
Rot. Bonds8

About 5-heptanoyl-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

5-heptanoyl-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 663021) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 5-heptanoyl-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-heptanoyl-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID663021
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name5-heptanoyl-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(C(=O)CCCCCC)c(=O)[nH]c1=O
InChIInChI=1S/C14H20N2O4/c1-3-5-6-7-8-10(17)11-12(18)15-14(20)16(9-4-2)13(11)19/h4,19H,2-3,5-9H2,1H3,(H,15,18,20)
InChIKeyLDJJIVRJQPUXJG-UHFFFAOYSA-N
XLogP1.58
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-heptanoyl-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 5-heptanoyl-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (CID 663021) is 5-heptanoyl-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 5-heptanoyl-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 5-heptanoyl-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(C(=O)CCCCCC)c(=O)[nH]c1=O.
What is the InChIKey of 5-heptanoyl-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is LDJJIVRJQPUXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-5-6-7-8-10(17)11-12(18)15-14(20)16(9-4-2)13(11)19/h4,19H,2-3,5-9H2,1H3,(H,15,18,20).
What are the key properties of 5-heptanoyl-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
5-heptanoyl-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 280.32 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptanoyl-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 663021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).