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

C21H20F3N3O3 — CID 134290649

IUPAC2-(4,5-dimethoxy-2-methylanilino)-6-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cc(C)c(Nc2nc(=O)cc(C)n2Cc2cc(F)c(F)c(F)c2)cc1OC
InChIInChI=1S/C21H20F3N3O3/c1-11-5-17(29-3)18(30-4)9-16(11)25-21-26-19(28)6-12(2)27(21)10-13-7-14(22)20(24)15(23)8-13/h5-9H,10H2,1-4H3,(H,25,26,28)
InChIKeyNJCFFIHWBXPGOY-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.09
Rot. Bonds6

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

2-(4,5-dimethoxy-2-methylanilino)-6-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134290649) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-methylanilino)-6-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-methylanilino)-6-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134290649
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name2-(4,5-dimethoxy-2-methylanilino)-6-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cc(C)c(Nc2nc(=O)cc(C)n2Cc2cc(F)c(F)c(F)c2)cc1OC
InChIInChI=1S/C21H20F3N3O3/c1-11-5-17(29-3)18(30-4)9-16(11)25-21-26-19(28)6-12(2)27(21)10-13-7-14(22)20(24)15(23)8-13/h5-9H,10H2,1-4H3,(H,25,26,28)
InChIKeyNJCFFIHWBXPGOY-UHFFFAOYSA-N
XLogP4.09
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4,5-dimethoxy-2-methylanilino)-6-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-(4,5-dimethoxy-2-methylanilino)-6-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134290649) is 2-(4,5-dimethoxy-2-methylanilino)-6-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-(4,5-dimethoxy-2-methylanilino)-6-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-(4,5-dimethoxy-2-methylanilino)-6-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is COc1cc(C)c(Nc2nc(=O)cc(C)n2Cc2cc(F)c(F)c(F)c2)cc1OC.
What is the InChIKey of 2-(4,5-dimethoxy-2-methylanilino)-6-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is NJCFFIHWBXPGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-11-5-17(29-3)18(30-4)9-16(11)25-21-26-19(28)6-12(2)27(21)10-13-7-14(22)20(24)15(23)8-13/h5-9H,10H2,1-4H3,(H,25,26,28).
What are the key properties of 2-(4,5-dimethoxy-2-methylanilino)-6-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
2-(4,5-dimethoxy-2-methylanilino)-6-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 419.40 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-methylanilino)-6-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134290649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).