6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;hydrate

C5H5F3N2O3 — CID 139079071

IUPAC6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;hydrate
SMILESO.O=c1cc(C(F)(F)F)[nH]c(=O)[nH]1
InChIInChI=1S/C5H3F3N2O2.H2O/c6-5(7,8)2-1-3(11)10-4(12)9-2;/h1H,(H2,9,10,11,12);1H2
InChIKeyDFRBYZFNJVLTBH-UHFFFAOYSA-N
MW198.10 g/mol
LogP-0.74
Rot. Bonds

About 6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;hydrate

6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;hydrate (PubChem CID 139079071) has the molecular formula C5H5F3N2O3 and a molecular weight of 198.10 g/mol. Its IUPAC name is 6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;hydrate.

Molecular Properties

Compound Name6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;hydrate
PubChem CID139079071
Molecular FormulaC5H5F3N2O3
Molecular Weight198.10 g/mol
Exact Mass198.03
IUPAC Name6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;hydrate
SMILESO.O=c1cc(C(F)(F)F)[nH]c(=O)[nH]1
InChIInChI=1S/C5H3F3N2O2.H2O/c6-5(7,8)2-1-3(11)10-4(12)9-2;/h1H,(H2,9,10,11,12);1H2
InChIKeyDFRBYZFNJVLTBH-UHFFFAOYSA-N
XLogP-0.74
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.10
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;hydrate?
The IUPAC name of 6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;hydrate (CID 139079071) is 6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;hydrate.
What is the SMILES notation for 6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;hydrate?
The canonical SMILES for 6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;hydrate is O.O=c1cc(C(F)(F)F)[nH]c(=O)[nH]1.
What is the InChIKey of 6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;hydrate?
The InChIKey is DFRBYZFNJVLTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O2.H2O/c6-5(7,8)2-1-3(11)10-4(12)9-2;/h1H,(H2,9,10,11,12);1H2.
What are the key properties of 6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;hydrate?
6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;hydrate has a molecular weight of 198.10 g/mol, XLogP of -0.74, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;hydrate is sourced from PubChem (CID 139079071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).