6-chloro-5-fluoro-3-(2,4,5-trichlorophenyl)-1H-pyrimidine-2,4-dione

C10H3Cl4FN2O2 — CID 113404427

IUPAC6-chloro-5-fluoro-3-(2,4,5-trichlorophenyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(Cl)c(F)c(=O)n1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C10H3Cl4FN2O2/c11-3-1-5(13)6(2-4(3)12)17-9(18)7(15)8(14)16-10(17)19/h1-2H,(H,16,19)
InChIKeyLYBRRBVXHSTBNC-UHFFFAOYSA-N
MW343.96 g/mol
LogP3.28
Rot. Bonds1

About 6-chloro-5-fluoro-3-(2,4,5-trichlorophenyl)-1H-pyrimidine-2,4-dione

6-chloro-5-fluoro-3-(2,4,5-trichlorophenyl)-1H-pyrimidine-2,4-dione (PubChem CID 113404427) has the molecular formula C10H3Cl4FN2O2 and a molecular weight of 343.96 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-(2,4,5-trichlorophenyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-(2,4,5-trichlorophenyl)-1H-pyrimidine-2,4-dione
PubChem CID113404427
Molecular FormulaC10H3Cl4FN2O2
Molecular Weight343.96 g/mol
Exact Mass341.89
IUPAC Name6-chloro-5-fluoro-3-(2,4,5-trichlorophenyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(Cl)c(F)c(=O)n1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C10H3Cl4FN2O2/c11-3-1-5(13)6(2-4(3)12)17-9(18)7(15)8(14)16-10(17)19/h1-2H,(H,16,19)
InChIKeyLYBRRBVXHSTBNC-UHFFFAOYSA-N
XLogP3.28
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.96
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-3-(2,4,5-trichlorophenyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-5-fluoro-3-(2,4,5-trichlorophenyl)-1H-pyrimidine-2,4-dione (CID 113404427) is 6-chloro-5-fluoro-3-(2,4,5-trichlorophenyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-5-fluoro-3-(2,4,5-trichlorophenyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-5-fluoro-3-(2,4,5-trichlorophenyl)-1H-pyrimidine-2,4-dione is O=c1[nH]c(Cl)c(F)c(=O)n1-c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 6-chloro-5-fluoro-3-(2,4,5-trichlorophenyl)-1H-pyrimidine-2,4-dione?
The InChIKey is LYBRRBVXHSTBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3Cl4FN2O2/c11-3-1-5(13)6(2-4(3)12)17-9(18)7(15)8(14)16-10(17)19/h1-2H,(H,16,19).
What are the key properties of 6-chloro-5-fluoro-3-(2,4,5-trichlorophenyl)-1H-pyrimidine-2,4-dione?
6-chloro-5-fluoro-3-(2,4,5-trichlorophenyl)-1H-pyrimidine-2,4-dione has a molecular weight of 343.96 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-3-(2,4,5-trichlorophenyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 113404427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).