1-pentyl-5-(trifluoromethyl)pyrimidine-2,4-dione

C10H13F3N2O2 — CID 58994235

IUPAC1-pentyl-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCCCCn1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C10H13F3N2O2/c1-2-3-4-5-15-6-7(10(11,12)13)8(16)14-9(15)17/h6H,2-5H2,1H3,(H,14,16,17)
InChIKeyMNSCDRUWGKJCKZ-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.75
Rot. Bonds4

About 1-pentyl-5-(trifluoromethyl)pyrimidine-2,4-dione

1-pentyl-5-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 58994235) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 1-pentyl-5-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-pentyl-5-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID58994235
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name1-pentyl-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCCCCn1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C10H13F3N2O2/c1-2-3-4-5-15-6-7(10(11,12)13)8(16)14-9(15)17/h6H,2-5H2,1H3,(H,14,16,17)
InChIKeyMNSCDRUWGKJCKZ-UHFFFAOYSA-N
XLogP1.75
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.75
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-pentyl-5-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-pentyl-5-(trifluoromethyl)pyrimidine-2,4-dione (CID 58994235) is 1-pentyl-5-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-pentyl-5-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-pentyl-5-(trifluoromethyl)pyrimidine-2,4-dione is CCCCCn1cc(C(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of 1-pentyl-5-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is MNSCDRUWGKJCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-2-3-4-5-15-6-7(10(11,12)13)8(16)14-9(15)17/h6H,2-5H2,1H3,(H,14,16,17).
What are the key properties of 1-pentyl-5-(trifluoromethyl)pyrimidine-2,4-dione?
1-pentyl-5-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 250.22 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-5-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 58994235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).