1-hexylpyrimidine-2,4-dione

C10H16N2O2 — CID 63811865

IUPAC1-hexylpyrimidine-2,4-dione
SMILESCCCCCCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H16N2O2/c1-2-3-4-5-7-12-8-6-9(13)11-10(12)14/h6,8H,2-5,7H2,1H3,(H,11,13,14)
InChIKeyKTAGXUPEDBBOFG-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.12
Rot. Bonds5

About 1-hexylpyrimidine-2,4-dione

1-hexylpyrimidine-2,4-dione (PubChem CID 63811865) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-hexylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-hexylpyrimidine-2,4-dione
PubChem CID63811865
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name1-hexylpyrimidine-2,4-dione
SMILESCCCCCCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H16N2O2/c1-2-3-4-5-7-12-8-6-9(13)11-10(12)14/h6,8H,2-5,7H2,1H3,(H,11,13,14)
InChIKeyKTAGXUPEDBBOFG-UHFFFAOYSA-N
XLogP1.12
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexylpyrimidine-2,4-dione?
The IUPAC name of 1-hexylpyrimidine-2,4-dione (CID 63811865) is 1-hexylpyrimidine-2,4-dione.
What is the SMILES notation for 1-hexylpyrimidine-2,4-dione?
The canonical SMILES for 1-hexylpyrimidine-2,4-dione is CCCCCCn1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-hexylpyrimidine-2,4-dione?
The InChIKey is KTAGXUPEDBBOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-2-3-4-5-7-12-8-6-9(13)11-10(12)14/h6,8H,2-5,7H2,1H3,(H,11,13,14).
What are the key properties of 1-hexylpyrimidine-2,4-dione?
1-hexylpyrimidine-2,4-dione has a molecular weight of 196.25 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylpyrimidine-2,4-dione is sourced from PubChem (CID 63811865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).