2-(2-fluoro-3,6-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C20H17F4N3O2 — CID 134290835

IUPAC2-(2-fluoro-3,6-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2c(C)ccc(C)c2F)nc1=O
InChIInChI=1S/C20H17F4N3O2/c1-10-4-5-11(2)18(16(10)23)25-20-26-19(28)15(29-3)9-27(20)8-12-6-13(21)17(24)14(22)7-12/h4-7,9H,8H2,1-3H3,(H,25,26,28)
InChIKeyUIHSOIKOFDLBDS-UHFFFAOYSA-N
MW407.37 g/mol
LogP4.22
Rot. Bonds5

About 2-(2-fluoro-3,6-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

2-(2-fluoro-3,6-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134290835) has the molecular formula C20H17F4N3O2 and a molecular weight of 407.37 g/mol. Its IUPAC name is 2-(2-fluoro-3,6-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-fluoro-3,6-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134290835
Molecular FormulaC20H17F4N3O2
Molecular Weight407.37 g/mol
Exact Mass407.13
IUPAC Name2-(2-fluoro-3,6-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2c(C)ccc(C)c2F)nc1=O
InChIInChI=1S/C20H17F4N3O2/c1-10-4-5-11(2)18(16(10)23)25-20-26-19(28)15(29-3)9-27(20)8-12-6-13(21)17(24)14(22)7-12/h4-7,9H,8H2,1-3H3,(H,25,26,28)
InChIKeyUIHSOIKOFDLBDS-UHFFFAOYSA-N
XLogP4.22
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3,6-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-(2-fluoro-3,6-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134290835) is 2-(2-fluoro-3,6-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-(2-fluoro-3,6-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-(2-fluoro-3,6-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is COc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2c(C)ccc(C)c2F)nc1=O.
What is the InChIKey of 2-(2-fluoro-3,6-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is UIHSOIKOFDLBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O2/c1-10-4-5-11(2)18(16(10)23)25-20-26-19(28)15(29-3)9-27(20)8-12-6-13(21)17(24)14(22)7-12/h4-7,9H,8H2,1-3H3,(H,25,26,28).
What are the key properties of 2-(2-fluoro-3,6-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
2-(2-fluoro-3,6-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 407.37 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3,6-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134290835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).