6-hydroxy-1-(4-methoxyphenyl)-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]pyrimidine-2,4-dione

C21H18F3N3O4 — CID 1491930

IUPAC6-hydroxy-1-(4-methoxyphenyl)-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(O)c(/C(C)=N/Cc3ccccc3C(F)(F)F)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H18F3N3O4/c1-12(25-11-13-5-3-4-6-16(13)21(22,23)24)17-18(28)26-20(30)27(19(17)29)14-7-9-15(31-2)10-8-14/h3-10,29H,11H2,1-2H3,(H,26,28,30)/b25-12+
InChIKeyLIKLWOYKQFOWTM-BRJLIKDPSA-N
MW433.39 g/mol
LogP3.27
Rot. Bonds5

About 6-hydroxy-1-(4-methoxyphenyl)-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]pyrimidine-2,4-dione

6-hydroxy-1-(4-methoxyphenyl)-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]pyrimidine-2,4-dione (PubChem CID 1491930) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is 6-hydroxy-1-(4-methoxyphenyl)-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-1-(4-methoxyphenyl)-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]pyrimidine-2,4-dione
PubChem CID1491930
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name6-hydroxy-1-(4-methoxyphenyl)-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(O)c(/C(C)=N/Cc3ccccc3C(F)(F)F)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H18F3N3O4/c1-12(25-11-13-5-3-4-6-16(13)21(22,23)24)17-18(28)26-20(30)27(19(17)29)14-7-9-15(31-2)10-8-14/h3-10,29H,11H2,1-2H3,(H,26,28,30)/b25-12+
InChIKeyLIKLWOYKQFOWTM-BRJLIKDPSA-N
XLogP3.27
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-(4-methoxyphenyl)-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-1-(4-methoxyphenyl)-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]pyrimidine-2,4-dione (CID 1491930) is 6-hydroxy-1-(4-methoxyphenyl)-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-1-(4-methoxyphenyl)-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-1-(4-methoxyphenyl)-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]pyrimidine-2,4-dione is COc1ccc(-n2c(O)c(/C(C)=N/Cc3ccccc3C(F)(F)F)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 6-hydroxy-1-(4-methoxyphenyl)-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]pyrimidine-2,4-dione?
The InChIKey is LIKLWOYKQFOWTM-BRJLIKDPSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c1-12(25-11-13-5-3-4-6-16(13)21(22,23)24)17-18(28)26-20(30)27(19(17)29)14-7-9-15(31-2)10-8-14/h3-10,29H,11H2,1-2H3,(H,26,28,30)/b25-12+.
What are the key properties of 6-hydroxy-1-(4-methoxyphenyl)-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]pyrimidine-2,4-dione?
6-hydroxy-1-(4-methoxyphenyl)-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]pyrimidine-2,4-dione has a molecular weight of 433.39 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(4-methoxyphenyl)-5-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]carbonimidoyl]pyrimidine-2,4-dione is sourced from PubChem (CID 1491930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).