2-(2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C20H18F3N3O2 — CID 134290592

IUPAC2-(2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(C)ccc2C)nc1=O
InChIInChI=1S/C20H18F3N3O2/c1-11-4-5-12(2)16(6-11)24-20-25-19(27)17(28-3)10-26(20)9-13-7-14(21)18(23)15(22)8-13/h4-8,10H,9H2,1-3H3,(H,24,25,27)
InChIKeyJQNVWAQFQTXSLP-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.08
Rot. Bonds5

About 2-(2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

2-(2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134290592) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 2-(2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134290592
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name2-(2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(C)ccc2C)nc1=O
InChIInChI=1S/C20H18F3N3O2/c1-11-4-5-12(2)16(6-11)24-20-25-19(27)17(28-3)10-26(20)9-13-7-14(21)18(23)15(22)8-13/h4-8,10H,9H2,1-3H3,(H,24,25,27)
InChIKeyJQNVWAQFQTXSLP-UHFFFAOYSA-N
XLogP4.08
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxypyrimidin-4-one
CID 134290165
2-(3-Chloro-2-methylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290196
2-[2-Chloro-3-(trifluoromethyl)anilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290204
2-(3-Chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290228
1-[(4-Fluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one
CID 134290241
2-(2,3-Dimethylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one
CID 134290243
2-(2,3-Dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290253
5-Fluoro-2-(5-fluoro-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290256
2-(2-Ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290260
1-Benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one
CID 134290269
2-(3-Chloro-2-methylanilino)-5-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 134290274
1-[(3-Chloro-4-fluorophenyl)methyl]-2-(2,5-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290287

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-(2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134290592) is 2-(2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-(2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-(2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is COc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(C)ccc2C)nc1=O.
What is the InChIKey of 2-(2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is JQNVWAQFQTXSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-11-4-5-12(2)16(6-11)24-20-25-19(27)17(28-3)10-26(20)9-13-7-14(21)18(23)15(22)8-13/h4-8,10H,9H2,1-3H3,(H,24,25,27).
What are the key properties of 2-(2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
2-(2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 389.38 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134290592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).