3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C11H6ClF4N3O3 — CID 165401127

IUPAC3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1-c1nc(CO)c(Cl)cc1F
InChIInChI=1S/C11H6ClF4N3O3/c12-4-1-5(13)9(17-6(4)3-20)19-8(21)2-7(11(14,15)16)18-10(19)22/h1-2,20H,3H2,(H,18,22)
InChIKeyZYXJSAUEZLHKSN-UHFFFAOYSA-N
MW339.63 g/mol
LogP1.22
Rot. Bonds2

About 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 165401127) has the molecular formula C11H6ClF4N3O3 and a molecular weight of 339.63 g/mol. Its IUPAC name is 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID165401127
Molecular FormulaC11H6ClF4N3O3
Molecular Weight339.63 g/mol
Exact Mass339.00
IUPAC Name3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1-c1nc(CO)c(Cl)cc1F
InChIInChI=1S/C11H6ClF4N3O3/c12-4-1-5(13)9(17-6(4)3-20)19-8(21)2-7(11(14,15)16)18-10(19)22/h1-2,20H,3H2,(H,18,22)
InChIKeyZYXJSAUEZLHKSN-UHFFFAOYSA-N
XLogP1.22
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.63
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Chlorophenyl)-3-[6-(hydroxymethyl)-2-pyridinyl]urea
CID 100614324
3-[5-Chloro-6-(ethylperoxymethyl)-3-fluoro-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18717332
Carboxy-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]carbamic acid
CID 89906093
(6-Amino-3-chloro-5-fluoro-2-pyridinyl)methanol
CID 89906600
2-[5-Chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 141967438
3-[5-Chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 165401125
3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-2-hydroxy-1-methyl-6-(trifluoromethyl)-2H-pyrimidin-4-one
CID 166645962
(Z)-N-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide
CID 166645963
3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 175628522
3-[5-Chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione
CID 175628526
[3-Chloro-6-[ethyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methanol
CID 55008636
[3-Chloro-6-[propyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methanol
CID 55009183

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 165401127) is 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is O=c1cc(C(F)(F)F)[nH]c(=O)n1-c1nc(CO)c(Cl)cc1F.
What is the InChIKey of 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is ZYXJSAUEZLHKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF4N3O3/c12-4-1-5(13)9(17-6(4)3-20)19-8(21)2-7(11(14,15)16)18-10(19)22/h1-2,20H,3H2,(H,18,22).
What are the key properties of 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 339.63 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 165401127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).