9-(4-bromo-2-fluoro-5-methylphenyl)-6-fluoro-3-methylpyrimido[1,2-a][1,3,5]triazine-2,4,8-trione;difluoromethane

C15H11BrF4N4O3 — CID 56610169

IUPAC9-(4-bromo-2-fluoro-5-methylphenyl)-6-fluoro-3-methylpyrimido[1,2-a][1,3,5]triazine-2,4,8-trione;difluoromethane
SMILESCc1cc(-n2c(=O)cc(F)n3c(=O)n(C)c(=O)nc23)c(F)cc1Br.FCF
InChIInChI=1S/C14H9BrF2N4O3.CH2F2/c1-6-3-9(8(16)4-7(6)15)20-11(22)5-10(17)21-12(20)18-13(23)19(2)14(21)24;2-1-3/h3-5H,1-2H3;1H2
InChIKeyIBJXKFYEUZRPHX-UHFFFAOYSA-N
MW451.17 g/mol
LogP1.78
Rot. Bonds1

About 9-(4-bromo-2-fluoro-5-methylphenyl)-6-fluoro-3-methylpyrimido[1,2-a][1,3,5]triazine-2,4,8-trione;difluoromethane

9-(4-bromo-2-fluoro-5-methylphenyl)-6-fluoro-3-methylpyrimido[1,2-a][1,3,5]triazine-2,4,8-trione;difluoromethane (PubChem CID 56610169) has the molecular formula C15H11BrF4N4O3 and a molecular weight of 451.17 g/mol. Its IUPAC name is 9-(4-bromo-2-fluoro-5-methylphenyl)-6-fluoro-3-methylpyrimido[1,2-a][1,3,5]triazine-2,4,8-trione;difluoromethane.

Molecular Properties

Compound Name9-(4-bromo-2-fluoro-5-methylphenyl)-6-fluoro-3-methylpyrimido[1,2-a][1,3,5]triazine-2,4,8-trione;difluoromethane
PubChem CID56610169
Molecular FormulaC15H11BrF4N4O3
Molecular Weight451.17 g/mol
Exact Mass450.00
IUPAC Name9-(4-bromo-2-fluoro-5-methylphenyl)-6-fluoro-3-methylpyrimido[1,2-a][1,3,5]triazine-2,4,8-trione;difluoromethane
SMILESCc1cc(-n2c(=O)cc(F)n3c(=O)n(C)c(=O)nc23)c(F)cc1Br.FCF
InChIInChI=1S/C14H9BrF2N4O3.CH2F2/c1-6-3-9(8(16)4-7(6)15)20-11(22)5-10(17)21-12(20)18-13(23)19(2)14(21)24;2-1-3/h3-5H,1-2H3;1H2
InChIKeyIBJXKFYEUZRPHX-UHFFFAOYSA-N
XLogP1.78
TPSA78.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.17
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(4-bromo-2-fluoro-5-methylphenyl)-6-fluoro-3-methylpyrimido[1,2-a][1,3,5]triazine-2,4,8-trione;difluoromethane?
The IUPAC name of 9-(4-bromo-2-fluoro-5-methylphenyl)-6-fluoro-3-methylpyrimido[1,2-a][1,3,5]triazine-2,4,8-trione;difluoromethane (CID 56610169) is 9-(4-bromo-2-fluoro-5-methylphenyl)-6-fluoro-3-methylpyrimido[1,2-a][1,3,5]triazine-2,4,8-trione;difluoromethane.
What is the SMILES notation for 9-(4-bromo-2-fluoro-5-methylphenyl)-6-fluoro-3-methylpyrimido[1,2-a][1,3,5]triazine-2,4,8-trione;difluoromethane?
The canonical SMILES for 9-(4-bromo-2-fluoro-5-methylphenyl)-6-fluoro-3-methylpyrimido[1,2-a][1,3,5]triazine-2,4,8-trione;difluoromethane is Cc1cc(-n2c(=O)cc(F)n3c(=O)n(C)c(=O)nc23)c(F)cc1Br.FCF.
What is the InChIKey of 9-(4-bromo-2-fluoro-5-methylphenyl)-6-fluoro-3-methylpyrimido[1,2-a][1,3,5]triazine-2,4,8-trione;difluoromethane?
The InChIKey is IBJXKFYEUZRPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N4O3.CH2F2/c1-6-3-9(8(16)4-7(6)15)20-11(22)5-10(17)21-12(20)18-13(23)19(2)14(21)24;2-1-3/h3-5H,1-2H3;1H2.
What are the key properties of 9-(4-bromo-2-fluoro-5-methylphenyl)-6-fluoro-3-methylpyrimido[1,2-a][1,3,5]triazine-2,4,8-trione;difluoromethane?
9-(4-bromo-2-fluoro-5-methylphenyl)-6-fluoro-3-methylpyrimido[1,2-a][1,3,5]triazine-2,4,8-trione;difluoromethane has a molecular weight of 451.17 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromo-2-fluoro-5-methylphenyl)-6-fluoro-3-methylpyrimido[1,2-a][1,3,5]triazine-2,4,8-trione;difluoromethane is sourced from PubChem (CID 56610169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).