3-amino-2-[N-(4-cyanophenyl)-C-[4-methyl-2,6-dioxo-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbonimidoyl]prop-2-enamide

C26H23F3N6O3 — CID 144521680

About 3-amino-2-[N-(4-cyanophenyl)-C-[4-methyl-2,6-dioxo-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbonimidoyl]prop-2-enamide

3-amino-2-[N-(4-cyanophenyl)-C-[4-methyl-2,6-dioxo-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbonimidoyl]prop-2-enamide (PubChem CID 144521680) has the molecular formula C26H23F3N6O3 and a molecular weight of 524.50 g/mol. Its IUPAC name is 3-amino-2-[N-(4-cyanophenyl)-C-[4-methyl-2,6-dioxo-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbonimidoyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-amino-2-[N-(4-cyanophenyl)-C-[4-methyl-2,6-dioxo-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbonimidoyl]prop-2-enamide
• PubChem CID: 144521680
• Molecular Formula: C26H23F3N6O3
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.18
• IUPAC Name: 3-amino-2-[N-(4-cyanophenyl)-C-[4-methyl-2,6-dioxo-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbonimidoyl]prop-2-enamide
• SMILES: Cc1c(/C(=N/c2ccc(C#N)cc2)C(=CN)C(N)=O)c(=O)n(C(C)C)c(=O)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H23F3N6O3/c1-14(2)34-24(37)21(15(3)35(25(34)38)19-6-4-5-17(11-19)26(27,28)29)22(20(13-31)23(32)36)33-18-9-7-16(12-30)8-10-18/h4-11,13-14H,31H2,1-3H3,(H2,32,36)/b20-13?,33-22+
• InChIKey: FNZYJZKKPJZNQD-OXIPWQFYSA-N
• XLogP: 3.23
• TPSA: 149.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[N-(4-cyanophenyl)-C-[4-methyl-2,6-dioxo-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbonimidoyl]prop-2-enamide?

The IUPAC name of 3-amino-2-[N-(4-cyanophenyl)-C-[4-methyl-2,6-dioxo-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbonimidoyl]prop-2-enamide (CID 144521680) is 3-amino-2-[N-(4-cyanophenyl)-C-[4-methyl-2,6-dioxo-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbonimidoyl]prop-2-enamide.

What is the SMILES notation for 3-amino-2-[N-(4-cyanophenyl)-C-[4-methyl-2,6-dioxo-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbonimidoyl]prop-2-enamide?

The canonical SMILES for 3-amino-2-[N-(4-cyanophenyl)-C-[4-methyl-2,6-dioxo-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbonimidoyl]prop-2-enamide is Cc1c(/C(=N/c2ccc(C#N)cc2)C(=CN)C(N)=O)c(=O)n(C(C)C)c(=O)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-amino-2-[N-(4-cyanophenyl)-C-[4-methyl-2,6-dioxo-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbonimidoyl]prop-2-enamide?

The InChIKey is FNZYJZKKPJZNQD-OXIPWQFYSA-N. The full InChI is InChI=1S/C26H23F3N6O3/c1-14(2)34-24(37)21(15(3)35(25(34)38)19-6-4-5-17(11-19)26(27,28)29)22(20(13-31)23(32)36)33-18-9-7-16(12-30)8-10-18/h4-11,13-14H,31H2,1-3H3,(H2,32,36)/b20-13?,33-22+.

What are the key properties of 3-amino-2-[N-(4-cyanophenyl)-C-[4-methyl-2,6-dioxo-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbonimidoyl]prop-2-enamide?

3-amino-2-[N-(4-cyanophenyl)-C-[4-methyl-2,6-dioxo-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbonimidoyl]prop-2-enamide has a molecular weight of 524.50 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-[N-(4-cyanophenyl)-C-[4-methyl-2,6-dioxo-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbonimidoyl]prop-2-enamide is sourced from PubChem (CID 144521680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).