4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide

C44H36ClF3N14O4 — CID 158763289

About 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide

4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide (PubChem CID 158763289) has the molecular formula C44H36ClF3N14O4 and a molecular weight of 917.31 g/mol. Its IUPAC name is 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 158763289
• Molecular Formula: C44H36ClF3N14O4
• Molecular Weight: 917.31 g/mol
• Exact Mass: 916.27
• IUPAC Name: 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide
• SMILES: Cn1cc(-c2cc(Cl)ncn2)cn1.Cn1cc(-c2cc(Oc3cccc(N)c3)ncn2)cn1.Cn1cc(-c2cc(Oc3cccc(NC(=O)c4ccc(OC(F)(F)F)cc4)c3)ncn2)cn1
• InChI: InChI=1S/C22H16F3N5O3.C14H13N5O.C8H7ClN4/c1-30-12-15(11-28-30)19-10-20(27-13-26-19)32-18-4-2-3-16(9-18)29-21(31)14-5-7-17(8-6-14)33-22(23,24)25;1-19-8-10(7-18-19)13-6-14(17-9-16-13)20-12-4-2-3-11(15)5-12;1-13-4-6(3-12-13)7-2-8(9)11-5-10-7/h2-13H,1H3,(H,29,31);2-9H,15H2,1H3;2-5H,1H3
• InChIKey: IOYBUYBEPYMFGY-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 213.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.31
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide (CID 158763289) is 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide is Cn1cc(-c2cc(Cl)ncn2)cn1.Cn1cc(-c2cc(Oc3cccc(N)c3)ncn2)cn1.Cn1cc(-c2cc(Oc3cccc(NC(=O)c4ccc(OC(F)(F)F)cc4)c3)ncn2)cn1.

What is the InChIKey of 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide?

The InChIKey is IOYBUYBEPYMFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3.C14H13N5O.C8H7ClN4/c1-30-12-15(11-28-30)19-10-20(27-13-26-19)32-18-4-2-3-16(9-18)29-21(31)14-5-7-17(8-6-14)33-22(23,24)25;1-19-8-10(7-18-19)13-6-14(17-9-16-13)20-12-4-2-3-11(15)5-12;1-13-4-6(3-12-13)7-2-8(9)11-5-10-7/h2-13H,1H3,(H,29,31);2-9H,15H2,1H3;2-5H,1H3.

What are the key properties of 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide?

4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 917.31 g/mol, XLogP of 8.60, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 158763289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).