4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline

C44H34Cl2F5N15O3 — CID 158190011

About 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline

4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline (PubChem CID 158190011) has the molecular formula C44H34Cl2F5N15O3 and a molecular weight of 986.75 g/mol. Its IUPAC name is 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline.

Molecular Properties

• Compound Name: 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline
• PubChem CID: 158190011
• Molecular Formula: C44H34Cl2F5N15O3
• Molecular Weight: 986.75 g/mol
• Exact Mass: 985.23
• IUPAC Name: 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline
• SMILES: Cn1cc(-c2cc(Cl)ncn2)cn1.Cn1cc(-c2cc(Oc3ccc(N)c(F)c3)ncn2)cn1.Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)ncn2)cn1
• InChI: InChI=1S/C22H15ClF4N6O2.C14H12FN5O.C8H7ClN4/c1-33-10-12(9-30-33)19-8-20(29-11-28-19)35-14-3-5-18(17(24)7-14)32-21(34)31-13-2-4-16(23)15(6-13)22(25,26)27;1-20-7-9(6-19-20)13-5-14(18-8-17-13)21-10-2-3-12(16)11(15)4-10;1-13-4-6(3-12-13)7-2-8(9)11-5-10-7/h2-11H,1H3,(H2,31,32,34);2-8H,16H2,1H3;2-5H,1H3
• InChIKey: FZQBBFLBWWQUAD-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 216.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.75
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?

The IUPAC name of 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline (CID 158190011) is 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline.

What is the SMILES notation for 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?

The canonical SMILES for 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline is Cn1cc(-c2cc(Cl)ncn2)cn1.Cn1cc(-c2cc(Oc3ccc(N)c(F)c3)ncn2)cn1.Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)ncn2)cn1.

What is the InChIKey of 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?

The InChIKey is FZQBBFLBWWQUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N6O2.C14H12FN5O.C8H7ClN4/c1-33-10-12(9-30-33)19-8-20(29-11-28-19)35-14-3-5-18(17(24)7-14)32-21(34)31-13-2-4-16(23)15(6-13)22(25,26)27;1-20-7-9(6-19-20)13-5-14(18-8-17-13)21-10-2-3-12(16)11(15)4-10;1-13-4-6(3-12-13)7-2-8(9)11-5-10-7/h2-11H,1H3,(H2,31,32,34);2-8H,16H2,1H3;2-5H,1H3.

What are the key properties of 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?

4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline has a molecular weight of 986.75 g/mol, XLogP of 10.05, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 158190011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).