2-[(3,5-difluorophenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-6-methyl-1,2,4-triazin-5-one

C20H20F2N4O3 — CID 134290245

IUPAC2-[(3,5-difluorophenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-6-methyl-1,2,4-triazin-5-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(C)nn2Cc2cc(F)cc(F)c2)cc1OC
InChIInChI=1S/C20H20F2N4O3/c1-11-5-17(28-3)18(29-4)9-16(11)23-20-24-19(27)12(2)25-26(20)10-13-6-14(21)8-15(22)7-13/h5-9H,10H2,1-4H3,(H,23,24,27)
InChIKeyQBCQTOZKNUNTMS-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.34
Rot. Bonds6

About 2-[(3,5-difluorophenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-6-methyl-1,2,4-triazin-5-one

2-[(3,5-difluorophenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-6-methyl-1,2,4-triazin-5-one (PubChem CID 134290245) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-6-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-6-methyl-1,2,4-triazin-5-one
PubChem CID134290245
Molecular FormulaC20H20F2N4O3
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name2-[(3,5-difluorophenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-6-methyl-1,2,4-triazin-5-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(C)nn2Cc2cc(F)cc(F)c2)cc1OC
InChIInChI=1S/C20H20F2N4O3/c1-11-5-17(28-3)18(29-4)9-16(11)23-20-24-19(27)12(2)25-26(20)10-13-6-14(21)8-15(22)7-13/h5-9H,10H2,1-4H3,(H,23,24,27)
InChIKeyQBCQTOZKNUNTMS-UHFFFAOYSA-N
XLogP3.34
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylate
CID 134290168
3-(4,5-Dimethoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134290169
3-(4,5-Dimethoxy-2-methylanilino)-6-(fluoromethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134290170
3-(4,5-Dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid
CID 134290171
1-Benzyl-2-(4,5-dimethoxy-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134290194
1-[(3,4-Difluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-methoxypyrimidin-4-one
CID 134290242
3-(4,5-Dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134290255
2-(4,5-Dimethoxy-2-methylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one
CID 134290332
5-Fluoro-1-[(4-fluorophenyl)methyl]-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one
CID 134290350
2-(2-Ethyl-4,5-dimethoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290359
2-(4,5-Dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290383
5-Chloro-2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]pyrimidin-4-one
CID 134290407

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-6-methyl-1,2,4-triazin-5-one?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-6-methyl-1,2,4-triazin-5-one (CID 134290245) is 2-[(3,5-difluorophenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-6-methyl-1,2,4-triazin-5-one.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-6-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-6-methyl-1,2,4-triazin-5-one is COc1cc(C)c(Nc2nc(=O)c(C)nn2Cc2cc(F)cc(F)c2)cc1OC.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-6-methyl-1,2,4-triazin-5-one?
The InChIKey is QBCQTOZKNUNTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3/c1-11-5-17(28-3)18(29-4)9-16(11)23-20-24-19(27)12(2)25-26(20)10-13-6-14(21)8-15(22)7-13/h5-9H,10H2,1-4H3,(H,23,24,27).
What are the key properties of 2-[(3,5-difluorophenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-6-methyl-1,2,4-triazin-5-one?
2-[(3,5-difluorophenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-6-methyl-1,2,4-triazin-5-one has a molecular weight of 402.40 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-6-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 134290245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).