N-[2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]-2,2,2-trifluoroacetamide

C21H17F3N4O4 — CID 2043564

About N-[2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]-2,2,2-trifluoroacetamide

N-[2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 2043564) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is N-[2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]-2,2,2-trifluoroacetamide
• PubChem CID: 2043564
• Molecular Formula: C21H17F3N4O4
• Molecular Weight: 446.39 g/mol
• Exact Mass: 446.12
• IUPAC Name: N-[2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]-2,2,2-trifluoroacetamide
• SMILES: Cc1ccc(-n2c(O)c(/C=N/c3ccccc3NC(=O)C(F)(F)F)c(=O)[nH]c2=O)cc1C
• InChI: InChI=1S/C21H17F3N4O4/c1-11-7-8-13(9-12(11)2)28-18(30)14(17(29)27-20(28)32)10-25-15-5-3-4-6-16(15)26-19(31)21(22,23)24/h3-10,30H,1-2H3,(H,26,31)(H,27,29,32)/b25-10+
• InChIKey: YVDDRSRWIOOJDJ-KIBLKLHPSA-N
• XLogP: 3.10
• TPSA: 116.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.39
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]-2,2,2-trifluoroacetamide (CID 2043564) is N-[2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]-2,2,2-trifluoroacetamide is Cc1ccc(-n2c(O)c(/C=N/c3ccccc3NC(=O)C(F)(F)F)c(=O)[nH]c2=O)cc1C.

What is the InChIKey of N-[2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]-2,2,2-trifluoroacetamide?

The InChIKey is YVDDRSRWIOOJDJ-KIBLKLHPSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c1-11-7-8-13(9-12(11)2)28-18(30)14(17(29)27-20(28)32)10-25-15-5-3-4-6-16(15)26-19(31)21(22,23)24/h3-10,30H,1-2H3,(H,26,31)(H,27,29,32)/b25-10+.

What are the key properties of N-[2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]-2,2,2-trifluoroacetamide?

N-[2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 446.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 2043564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).