5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidine-2,4-dione

C10H3F13N2O2 — CID 595148

IUPAC5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C10H3F13N2O2/c11-5(12,2-1-24-4(27)25-3(2)26)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1H,(H2,24,25,26,27)
InChIKeyPLCJTKJJJMWPBA-UHFFFAOYSA-N
MW430.12 g/mol
LogP3.26
Rot. Bonds5

About 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidine-2,4-dione

5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidine-2,4-dione (PubChem CID 595148) has the molecular formula C10H3F13N2O2 and a molecular weight of 430.12 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidine-2,4-dione
PubChem CID595148
Molecular FormulaC10H3F13N2O2
Molecular Weight430.12 g/mol
Exact Mass430.00
IUPAC Name5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C10H3F13N2O2/c11-5(12,2-1-24-4(27)25-3(2)26)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1H,(H2,24,25,26,27)
InChIKeyPLCJTKJJJMWPBA-UHFFFAOYSA-N
XLogP3.26
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.12
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidine-2,4-dione (CID 595148) is 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidine-2,4-dione is O=c1[nH]cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidine-2,4-dione?
The InChIKey is PLCJTKJJJMWPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F13N2O2/c11-5(12,2-1-24-4(27)25-3(2)26)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1H,(H2,24,25,26,27).
What are the key properties of 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidine-2,4-dione?
5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidine-2,4-dione has a molecular weight of 430.12 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 595148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).