6-(chloromethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C6H4ClF3N2O2 — CID 66972063

IUPAC6-(chloromethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(CCl)c(C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C6H4ClF3N2O2/c7-1-2-3(6(8,9)10)4(13)12-5(14)11-2/h1H2,(H2,11,12,13,14)
InChIKeyZDJQXJJPTAIZRL-UHFFFAOYSA-N
MW228.56 g/mol
LogP0.82
Rot. Bonds1

About 6-(chloromethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione

6-(chloromethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 66972063) has the molecular formula C6H4ClF3N2O2 and a molecular weight of 228.56 g/mol. Its IUPAC name is 6-(chloromethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(chloromethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID66972063
Molecular FormulaC6H4ClF3N2O2
Molecular Weight228.56 g/mol
Exact Mass227.99
IUPAC Name6-(chloromethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(CCl)c(C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C6H4ClF3N2O2/c7-1-2-3(6(8,9)10)4(13)12-5(14)11-2/h1H2,(H2,11,12,13,14)
InChIKeyZDJQXJJPTAIZRL-UHFFFAOYSA-N
XLogP0.82
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.56
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(Chloromethyl)-6-methylpyrimidine-2,4(1H,3H)-dione
CID 12408430
6-(2-chloroethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 57693282
6-Methyl-5-(trifluoromethyl)pyrimidine-2,4-diol
CID 67893557
5-methyl-6-(trifluoromethyl)-2,4(1H,3H)-pyrimidinedione
CID 68408410
5-Chloro-6-(difluoromethyl)pyrimidine-2,4(1H,3H)-dione
CID 99983465
6-(Difluoromethyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 126849411
6-(chloromethyl)-5-fluoro-1H-pyrimidine-2,4-dione
CID 119096218
6-(chloromethyl)-5-methyl-1H-pyrimidine-2,4-dione
CID 21699304
5-Cyano-6-chloromethyluracil
CID 21699329
5,6-Bis(chloromethyl)pyrimidine-2,4(1H,3H)-dione
CID 21853943
6-(chloromethyl)-5-methyl-1H-pyrimidine-2,4-dione;ethane
CID 153338091

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(chloromethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 66972063) is 6-(chloromethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(chloromethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(chloromethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione is O=c1[nH]c(CCl)c(C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 6-(chloromethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is ZDJQXJJPTAIZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF3N2O2/c7-1-2-3(6(8,9)10)4(13)12-5(14)11-2/h1H2,(H2,11,12,13,14).
What are the key properties of 6-(chloromethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
6-(chloromethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 228.56 g/mol, XLogP of 0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 66972063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).