5-iodo-1-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione

C8H8F3IN2O2 — CID 115519719

IUPAC5-iodo-1-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCC(F)(F)F)cc1I
InChIInChI=1S/C8H8F3IN2O2/c9-8(10,11)2-1-3-14-4-5(12)6(15)13-7(14)16/h4H,1-3H2,(H,13,15,16)
InChIKeyNULGFXOBXPEDNX-UHFFFAOYSA-N
MW348.06 g/mol
LogP1.48
Rot. Bonds3

About 5-iodo-1-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione

5-iodo-1-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione (PubChem CID 115519719) has the molecular formula C8H8F3IN2O2 and a molecular weight of 348.06 g/mol. Its IUPAC name is 5-iodo-1-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-iodo-1-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione
PubChem CID115519719
Molecular FormulaC8H8F3IN2O2
Molecular Weight348.06 g/mol
Exact Mass347.96
IUPAC Name5-iodo-1-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCC(F)(F)F)cc1I
InChIInChI=1S/C8H8F3IN2O2/c9-8(10,11)2-1-3-14-4-5(12)6(15)13-7(14)16/h4H,1-3H2,(H,13,15,16)
InChIKeyNULGFXOBXPEDNX-UHFFFAOYSA-N
XLogP1.48
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.06
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-1-pentylpyrimidine-2,4-dione
CID 79784699
2,4-dioxo-1-(4,4,4-trifluorobutyl)pyrimidine-5-sulfonyl chloride
CID 113327218
5-bromo-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione
CID 64566764
5-iodo-1-(2-methoxy-2-methylpropyl)pyrimidine-2,4-dione
CID 131007523
5-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrimidine-2,4-dione
CID 113427652
1-(3,4-dihydroxybutyl)-5-iodopyrimidine-2,4-dione
CID 58979936
5-fluoro-6-hydroxy-1-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione
CID 112601574
1-[3-[(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-iodopyrimidine-2,4-dione
CID 58994159
1-[3-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]propyl]-5-iodopyrimidine-2,4-dione
CID 71160483
5-chloro-1-(3-fluoropropyl)pyrimidine-2,4-dione
CID 81113908
5-iodo-1-[(1-methylpyrazol-3-yl)methyl]pyrimidine-2,4-dione
CID 82882692
1-(4,4,4-trifluorobutyl)pyrimidin-2-one
CID 116618423

Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione?
The IUPAC name of 5-iodo-1-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione (CID 115519719) is 5-iodo-1-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-iodo-1-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-iodo-1-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCCC(F)(F)F)cc1I.
What is the InChIKey of 5-iodo-1-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione?
The InChIKey is NULGFXOBXPEDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3IN2O2/c9-8(10,11)2-1-3-14-4-5(12)6(15)13-7(14)16/h4H,1-3H2,(H,13,15,16).
What are the key properties of 5-iodo-1-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione?
5-iodo-1-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione has a molecular weight of 348.06 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione is sourced from PubChem (CID 115519719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).