3-hexyl-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C11H15F3N2O2 — CID 166946445

IUPAC3-hexyl-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCCCCCCn1c(=O)[nH]cc(C(F)(F)F)c1=O
InChIInChI=1S/C11H15F3N2O2/c1-2-3-4-5-6-16-9(17)8(11(12,13)14)7-15-10(16)18/h7H,2-6H2,1H3,(H,15,18)
InChIKeyOCZVVADIGGZAAX-UHFFFAOYSA-N
MW264.25 g/mol
LogP2.14
Rot. Bonds5

About 3-hexyl-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-hexyl-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 166946445) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is 3-hexyl-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-hexyl-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID166946445
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Name3-hexyl-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCCCCCCn1c(=O)[nH]cc(C(F)(F)F)c1=O
InChIInChI=1S/C11H15F3N2O2/c1-2-3-4-5-6-16-9(17)8(11(12,13)14)7-15-10(16)18/h7H,2-6H2,1H3,(H,15,18)
InChIKeyOCZVVADIGGZAAX-UHFFFAOYSA-N
XLogP2.14
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 52.14
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 3-hexyl-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-hexyl-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 166946445) is 3-hexyl-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-hexyl-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-hexyl-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione is CCCCCCn1c(=O)[nH]cc(C(F)(F)F)c1=O.
What is the InChIKey of 3-hexyl-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is OCZVVADIGGZAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c1-2-3-4-5-6-16-9(17)8(11(12,13)14)7-15-10(16)18/h7H,2-6H2,1H3,(H,15,18).
What are the key properties of 3-hexyl-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-hexyl-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 264.25 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 166946445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).