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

C12H8ClF4N3O3 — CID 165401125

IUPAC3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2nc(CO)c(Cl)cc2F)c1=O
InChIInChI=1S/C12H8ClF4N3O3/c1-19-8(12(15,16)17)3-9(22)20(11(19)23)10-6(14)2-5(13)7(4-21)18-10/h2-3,21H,4H2,1H3
InChIKeyRVCYUQBEGUMKPT-UHFFFAOYSA-N
MW353.66 g/mol
LogP1.23
Rot. Bonds2

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

3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 165401125) has the molecular formula C12H8ClF4N3O3 and a molecular weight of 353.66 g/mol. Its IUPAC name is 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID165401125
Molecular FormulaC12H8ClF4N3O3
Molecular Weight353.66 g/mol
Exact Mass353.02
IUPAC Name3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2nc(CO)c(Cl)cc2F)c1=O
InChIInChI=1S/C12H8ClF4N3O3/c1-19-8(12(15,16)17)3-9(22)20(11(19)23)10-6(14)2-5(13)7(4-21)18-10/h2-3,21H,4H2,1H3
InChIKeyRVCYUQBEGUMKPT-UHFFFAOYSA-N
XLogP1.23
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.66
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-Chloro-3-fluoro-6-methylpyridin-2-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18717331
3-[5-Chloro-6-(ethylperoxymethyl)-3-fluoro-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18717332
3-[5-Chloro-3-fluoro-6-(trifluoromethyl)pyridin-2-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 22619670
Carboxy-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]carbamic acid
CID 89906093
2-[5-Chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 141967438
tert-butyl N-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 145669978
3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 165401127
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
(2Z)-3-chloro-5-fluoro-N-hydroxy-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboximidoyl chloride
CID 166662713
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

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 165401125) is 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2nc(CO)c(Cl)cc2F)c1=O.
What is the InChIKey of 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is RVCYUQBEGUMKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF4N3O3/c1-19-8(12(15,16)17)3-9(22)20(11(19)23)10-6(14)2-5(13)7(4-21)18-10/h2-3,21H,4H2,1H3.
What are the key properties of 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 353.66 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 165401125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).