4-[4-[[2-(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one

C24H26F3N3O3 — CID 144632452

IUPAC4-[4-[[2-(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one
SMILESCOC1=CC=C(C2CC2COc2nc(C)ncc2-c2cc(=O)n(C)cc2C(F)(F)F)CC1C
InChIInChI=1S/C24H26F3N3O3/c1-13-7-15(5-6-21(13)32-4)17-8-16(17)12-33-23-19(10-28-14(2)29-23)18-9-22(31)30(3)11-20(18)24(25,26)27/h5-6,9-11,13,16-17H,7-8,12H2,1-4H3
InChIKeyNUYBNSRBWYHHMK-UHFFFAOYSA-N
MW461.48 g/mol
LogP4.68
Rot. Bonds6

About 4-[4-[[2-(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one

4-[4-[[2-(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one (PubChem CID 144632452) has the molecular formula C24H26F3N3O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is 4-[4-[[2-(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name4-[4-[[2-(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one
PubChem CID144632452
Molecular FormulaC24H26F3N3O3
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC Name4-[4-[[2-(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one
SMILESCOC1=CC=C(C2CC2COc2nc(C)ncc2-c2cc(=O)n(C)cc2C(F)(F)F)CC1C
InChIInChI=1S/C24H26F3N3O3/c1-13-7-15(5-6-21(13)32-4)17-8-16(17)12-33-23-19(10-28-14(2)29-23)18-9-22(31)30(3)11-20(18)24(25,26)27/h5-6,9-11,13,16-17H,7-8,12H2,1-4H3
InChIKeyNUYBNSRBWYHHMK-UHFFFAOYSA-N
XLogP4.68
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 4-[4-[[2-(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 4-[4-[[2-(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one (CID 144632452) is 4-[4-[[2-(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 4-[4-[[2-(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 4-[4-[[2-(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one is COC1=CC=C(C2CC2COc2nc(C)ncc2-c2cc(=O)n(C)cc2C(F)(F)F)CC1C.
What is the InChIKey of 4-[4-[[2-(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is NUYBNSRBWYHHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O3/c1-13-7-15(5-6-21(13)32-4)17-8-16(17)12-33-23-19(10-28-14(2)29-23)18-9-22(31)30(3)11-20(18)24(25,26)27/h5-6,9-11,13,16-17H,7-8,12H2,1-4H3.
What are the key properties of 4-[4-[[2-(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one?
4-[4-[[2-(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 461.48 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 144632452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).