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

C12H11ClFN3O3 — CID 175628526

IUPAC3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(-c2nc(CO)c(Cl)cc2F)c(=O)n1C
InChIInChI=1S/C12H11ClFN3O3/c1-6-3-10(19)17(12(20)16(6)2)11-8(14)4-7(13)9(5-18)15-11/h3-4,18H,5H2,1-2H3
InChIKeyWRUTZSXDZFDUFJ-UHFFFAOYSA-N
MW299.69 g/mol
LogP0.52
Rot. Bonds2

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

3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione (PubChem CID 175628526) has the molecular formula C12H11ClFN3O3 and a molecular weight of 299.69 g/mol. Its IUPAC name is 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione
PubChem CID175628526
Molecular FormulaC12H11ClFN3O3
Molecular Weight299.69 g/mol
Exact Mass299.05
IUPAC Name3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(-c2nc(CO)c(Cl)cc2F)c(=O)n1C
InChIInChI=1S/C12H11ClFN3O3/c1-6-3-10(19)17(12(20)16(6)2)11-8(14)4-7(13)9(5-18)15-11/h3-4,18H,5H2,1-2H3
InChIKeyWRUTZSXDZFDUFJ-UHFFFAOYSA-N
XLogP0.52
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.69
LogP ≤ 50.52
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
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]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 165401125
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
3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 175628522
3-[5-chloro-3-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione
CID 175628529
[3-Chloro-6-[ethyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methanol
CID 55008636

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione?
The IUPAC name of 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione (CID 175628526) is 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione is Cc1cc(=O)n(-c2nc(CO)c(Cl)cc2F)c(=O)n1C.
What is the InChIKey of 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione?
The InChIKey is WRUTZSXDZFDUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O3/c1-6-3-10(19)17(12(20)16(6)2)11-8(14)4-7(13)9(5-18)15-11/h3-4,18H,5H2,1-2H3.
What are the key properties of 3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione?
3-[5-chloro-3-fluoro-6-(hydroxymethyl)-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione has a molecular weight of 299.69 g/mol, XLogP of 0.52, 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]-1,6-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 175628526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).