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

C18H17F2N5O3 — CID 142332058

IUPAC2-[(2,6-difluoro-4-pyridinyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one
SMILESCOc1cc(C)c(Nc2nc(=O)cnn2Cc2cc(F)nc(F)c2)cc1OC
InChIInChI=1S/C18H17F2N5O3/c1-10-4-13(27-2)14(28-3)7-12(10)22-18-24-17(26)8-21-25(18)9-11-5-15(19)23-16(20)6-11/h4-8H,9H2,1-3H3,(H,22,24,26)
InChIKeyQLHVEACNVHBOSR-UHFFFAOYSA-N
MW389.36 g/mol
LogP2.43
Rot. Bonds6

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

2-[(2,6-difluoro-4-pyridinyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one (PubChem CID 142332058) has the molecular formula C18H17F2N5O3 and a molecular weight of 389.36 g/mol. Its IUPAC name is 2-[(2,6-difluoro-4-pyridinyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name2-[(2,6-difluoro-4-pyridinyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one
PubChem CID142332058
Molecular FormulaC18H17F2N5O3
Molecular Weight389.36 g/mol
Exact Mass389.13
IUPAC Name2-[(2,6-difluoro-4-pyridinyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one
SMILESCOc1cc(C)c(Nc2nc(=O)cnn2Cc2cc(F)nc(F)c2)cc1OC
InChIInChI=1S/C18H17F2N5O3/c1-10-4-13(27-2)14(28-3)7-12(10)22-18-24-17(26)8-21-25(18)9-11-5-15(19)23-16(20)6-11/h4-8H,9H2,1-3H3,(H,22,24,26)
InChIKeyQLHVEACNVHBOSR-UHFFFAOYSA-N
XLogP2.43
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[(2,6-difluoro-4-pyridinyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one with MolForge

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Related Compounds

3-(4-chloro-5-methoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134291302
2-[(3-fluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one
CID 134291759
3-(5-chloro-4-methoxy-2-methylanilino)-2-[(3,4,5-trifluorocyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazin-5-one
CID 134291608
5-(bromomethyl)-1,2,3-trifluorobenzene;6-chloro-3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-methylsulfanyl-4H-1,2,4-triazin-5-one
CID 158812779
3-(5-fluoro-4-methoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 142331936
3-[5-(2-hydroxyethyl)-2-methylanilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 142332001
2-[(3,5-difluoro-4-methylphenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one;1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-fluoro-2-methylanilino)pyrimidin-4-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3-fluoro-5-methylphenyl)methyl]-6-methyl-1,2,4-triazin-5-one;5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one;5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one
CID 159598238
1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290730
2-[(4,5-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one
CID 134291326
5-fluoro-2-(4-fluoro-5-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one
CID 134464286
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291008

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluoro-4-pyridinyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one?
The IUPAC name of 2-[(2,6-difluoro-4-pyridinyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one (CID 142332058) is 2-[(2,6-difluoro-4-pyridinyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one.
What is the SMILES notation for 2-[(2,6-difluoro-4-pyridinyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one?
The canonical SMILES for 2-[(2,6-difluoro-4-pyridinyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one is COc1cc(C)c(Nc2nc(=O)cnn2Cc2cc(F)nc(F)c2)cc1OC.
What is the InChIKey of 2-[(2,6-difluoro-4-pyridinyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one?
The InChIKey is QLHVEACNVHBOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O3/c1-10-4-13(27-2)14(28-3)7-12(10)22-18-24-17(26)8-21-25(18)9-11-5-15(19)23-16(20)6-11/h4-8H,9H2,1-3H3,(H,22,24,26).
What are the key properties of 2-[(2,6-difluoro-4-pyridinyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one?
2-[(2,6-difluoro-4-pyridinyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one has a molecular weight of 389.36 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluoro-4-pyridinyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-1,2,4-triazin-5-one is sourced from PubChem (CID 142332058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).