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

C9H11F3N2O3 — CID 58994224

IUPAC1-(4-hydroxybutyl)-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCCO)cc1C(F)(F)F
InChIInChI=1S/C9H11F3N2O3/c10-9(11,12)6-5-14(3-1-2-4-15)8(17)13-7(6)16/h5,15H,1-4H2,(H,13,16,17)
InChIKeyMKOOVBKAIJGCIL-UHFFFAOYSA-N
MW252.19 g/mol
LogP0.33
Rot. Bonds4

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

1-(4-hydroxybutyl)-5-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 58994224) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)-5-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-hydroxybutyl)-5-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID58994224
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name1-(4-hydroxybutyl)-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCCO)cc1C(F)(F)F
InChIInChI=1S/C9H11F3N2O3/c10-9(11,12)6-5-14(3-1-2-4-15)8(17)13-7(6)16/h5,15H,1-4H2,(H,13,16,17)
InChIKeyMKOOVBKAIJGCIL-UHFFFAOYSA-N
XLogP0.33
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Hydroxyethoxymethyl)-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 11550598
1-[[(1S,3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-5-methyl-pyrimidine-2,4-dione
CID 479155
1-[(1R,2R)-1-fluoro-2-(hydroxymethyl)-2-methylcyclopropyl]-5-methylpyrimidine-2,4-dione
CID 44426728
1-[(1S,2R)-1-fluoro-2-(hydroxymethyl)-2-methylcyclopropyl]-5-methylpyrimidine-2,4-dione
CID 44426733
1-[[2,2-Difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-5-methylpyrimidine-2,4-dione
CID 178325875
1-[2-Fluoro-4-hydroxy-3-hydroxymethyl-2-butenyl]-5-trifluoromethyluracil
CID 129824828
1-(3-Hydroxypropyl)-5-methylpyrimidine-2,4(1H,3H)-dione
CID 14449531
1-[1-(Fluoromethyl)-4-hydroxy-butyl]-5-methyl-pyrimidine-2,4-dione
CID 5272912
1-(5-Fluoro-4-hydroxy-pentyl)-5-methyl-pyrimidine-2,4-dione
CID 5272916
5-Methyl-1-(2,2,3,3-tetrafluoro-4-hydroxy-butyl)pyrimidine-2,4-dione
CID 129908909
1-(2,2,3,3,4,4-Hexafluoro-5-hydroxy-pentyl)-5-methyl-pyrimidine-2,4-dione
CID 129908910
1-(2,2,3,3-Tetrafluoro-4-hydroxy-butyl)pyrimidine-2,4-dione
CID 129909498

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutyl)-5-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-(4-hydroxybutyl)-5-(trifluoromethyl)pyrimidine-2,4-dione (CID 58994224) is 1-(4-hydroxybutyl)-5-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-hydroxybutyl)-5-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-(4-hydroxybutyl)-5-(trifluoromethyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCCCO)cc1C(F)(F)F.
What is the InChIKey of 1-(4-hydroxybutyl)-5-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is MKOOVBKAIJGCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c10-9(11,12)6-5-14(3-1-2-4-15)8(17)13-7(6)16/h5,15H,1-4H2,(H,13,16,17).
What are the key properties of 1-(4-hydroxybutyl)-5-(trifluoromethyl)pyrimidine-2,4-dione?
1-(4-hydroxybutyl)-5-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 252.19 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)-5-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 58994224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).