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

C12H10ClFN4O3 — CID 175628529

IUPAC3-[5-chloro-3-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(-c2nc(/C=N/O)c(Cl)cc2F)c(=O)n1C
InChIInChI=1S/C12H10ClFN4O3/c1-6-3-10(19)18(12(20)17(6)2)11-8(14)4-7(13)9(16-11)5-15-21/h3-5,21H,1-2H3/b15-5+
InChIKeyYPRSWASRWCRCBJ-PJQLUOCWSA-N
MW312.69 g/mol
LogP0.84
Rot. Bonds2

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

3-[5-chloro-3-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione (PubChem CID 175628529) has the molecular formula C12H10ClFN4O3 and a molecular weight of 312.69 g/mol. Its IUPAC name is 3-[5-chloro-3-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[5-chloro-3-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione
PubChem CID175628529
Molecular FormulaC12H10ClFN4O3
Molecular Weight312.69 g/mol
Exact Mass312.04
IUPAC Name3-[5-chloro-3-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(-c2nc(/C=N/O)c(Cl)cc2F)c(=O)n1C
InChIInChI=1S/C12H10ClFN4O3/c1-6-3-10(19)18(12(20)17(6)2)11-8(14)4-7(13)9(16-11)5-15-21/h3-5,21H,1-2H3/b15-5+
InChIKeyYPRSWASRWCRCBJ-PJQLUOCWSA-N
XLogP0.84
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.69
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-Fluoro-5,6-dichloro-2-pyridyl)-3-methyl-4-trifluoromethylpyrimidin-2,6-dione
CID 11057435
3-(5-Chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione
CID 18717295
3-(5-Chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-6-(1,1,2,2-tetrafluoropropyl)pyrimidine-2,4-dione
CID 18717318
3-(5-Chloro-3,6-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1,5-dimethylpyrimidine-2,4-dione
CID 18717324
3-(5-Chloro-3,6-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 18717325
3-(5-Chloro-3,6-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione
CID 18717326
3-(5-Chloro-3-fluoro-6-methylpyridin-2-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18717331
5-Chloro-3-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-(difluoromethyl)pyrimidine-2,4-dione
CID 18717399
5-Chloro-3-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione
CID 18717400
3-(5-Chloro-3,6-dimethyl-2-pyridinyl)-1-(difluoromethyl)-6-(1-fluoroethyl)pyrimidine-2,4-dione
CID 18731617
3-(5-Chloro-3,6-dimethyl-2-pyridinyl)-1-(difluoromethyl)-6-ethynylpyrimidine-2,4-dione
CID 18731618
3-(6-Chloro-3,5-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione
CID 18731630

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione?
The IUPAC name of 3-[5-chloro-3-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione (CID 175628529) is 3-[5-chloro-3-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[5-chloro-3-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 3-[5-chloro-3-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione is Cc1cc(=O)n(-c2nc(/C=N/O)c(Cl)cc2F)c(=O)n1C.
What is the InChIKey of 3-[5-chloro-3-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione?
The InChIKey is YPRSWASRWCRCBJ-PJQLUOCWSA-N. The full InChI is InChI=1S/C12H10ClFN4O3/c1-6-3-10(19)18(12(20)17(6)2)11-8(14)4-7(13)9(16-11)5-15-21/h3-5,21H,1-2H3/b15-5+.
What are the key properties of 3-[5-chloro-3-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione?
3-[5-chloro-3-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione has a molecular weight of 312.69 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]-1,6-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 175628529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).