4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;methane

C46H40Cl2F7N15O3 — CID 157439427

About 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;methane

4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;methane (PubChem CID 157439427) has the molecular formula C46H40Cl2F7N15O3 and a molecular weight of 1054.82 g/mol. Its IUPAC name is 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;methane.

Molecular Properties

• Compound Name: 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;methane
• PubChem CID: 157439427
• Molecular Formula: C46H40Cl2F7N15O3
• Molecular Weight: 1054.82 g/mol
• Exact Mass: 1053.27
• IUPAC Name: 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;methane
• SMILES: C.C.Cn1cc(-c2cc(Cl)ncn2)cn1.Cn1cc(-c2cc(Oc3cc(N)c(F)cc3F)ncn2)cn1.Cn1cc(-c2cc(Oc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(F)cc3F)ncn2)cn1
• InChI: InChI=1S/C22H14ClF5N6O2.C14H11F2N5O.C8H7ClN4.2CH4/c1-34-9-11(8-31-34)17-7-20(30-10-29-17)36-19-6-18(15(24)5-16(19)25)33-21(35)32-12-2-3-14(23)13(4-12)22(26,27)28;1-21-6-8(5-20-21)12-4-14(19-7-18-12)22-13-3-11(17)9(15)2-10(13)16;1-13-4-6(3-12-13)7-2-8(9)11-5-10-7;;/h2-10H,1H3,(H2,32,33,35);2-7H,17H2,1H3;2-5H,1H3;2*1H4
• InChIKey: BRMKZTUDCRQHMC-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 216.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.82
LogP ≤ 5	11.60
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-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;methane?

The IUPAC name of 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;methane (CID 157439427) is 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;methane.

What is the SMILES notation for 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;methane?

The canonical SMILES for 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;methane is C.C.Cn1cc(-c2cc(Cl)ncn2)cn1.Cn1cc(-c2cc(Oc3cc(N)c(F)cc3F)ncn2)cn1.Cn1cc(-c2cc(Oc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(F)cc3F)ncn2)cn1.

What is the InChIKey of 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;methane?

The InChIKey is BRMKZTUDCRQHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF5N6O2.C14H11F2N5O.C8H7ClN4.2CH4/c1-34-9-11(8-31-34)17-7-20(30-10-29-17)36-19-6-18(15(24)5-16(19)25)33-21(35)32-12-2-3-14(23)13(4-12)22(26,27)28;1-21-6-8(5-20-21)12-4-14(19-7-18-12)22-13-3-11(17)9(15)2-10(13)16;1-13-4-6(3-12-13)7-2-8(9)11-5-10-7;;/h2-10H,1H3,(H2,32,33,35);2-7H,17H2,1H3;2-5H,1H3;2*1H4.

What are the key properties of 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;methane?

4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;methane has a molecular weight of 1054.82 g/mol, XLogP of 11.60, 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-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;methane is sourced from PubChem (CID 157439427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).