4-chloro-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyaniline

C44H27Cl2F12N15O3 — CID 158019532

About 4-chloro-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyaniline

4-chloro-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyaniline (PubChem CID 158019532) has the molecular formula C44H27Cl2F12N15O3 and a molecular weight of 1112.68 g/mol. Its IUPAC name is 4-chloro-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyaniline.

Molecular Properties

• Compound Name: 4-chloro-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyaniline
• PubChem CID: 158019532
• Molecular Formula: C44H27Cl2F12N15O3
• Molecular Weight: 1112.68 g/mol
• Exact Mass: 1111.16
• IUPAC Name: 4-chloro-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyaniline
• SMILES: FC(F)(F)c1cnc(-c2cc(Cl)ncn2)[nH]1.Nc1cccc(Oc2cc(-c3ncc(C(F)(F)F)[nH]3)ncn2)c1.O=C(Nc1cccc(Oc2cc(-c3ncc(C(F)(F)F)[nH]3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C22H13ClF6N6O2.C14H10F3N5O.C8H4ClF3N4/c23-15-5-4-12(7-14(15)21(24,25)26)34-20(36)33-11-2-1-3-13(6-11)37-18-8-16(31-10-32-18)19-30-9-17(35-19)22(27,28)29;15-14(16,17)11-6-19-13(22-11)10-5-12(21-7-20-10)23-9-3-1-2-8(18)4-9;9-6-1-4(14-3-15-6)7-13-2-5(16-7)8(10,11)12/h1-10H,(H,30,35)(H2,33,34,36);1-7H,18H2,(H,19,22);1-3H,(H,13,16)
• InChIKey: FFWVGIILDWFLEG-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 248.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1112.68
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyaniline?

The IUPAC name of 4-chloro-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyaniline (CID 158019532) is 4-chloro-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyaniline.

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

The canonical SMILES for 4-chloro-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyaniline is FC(F)(F)c1cnc(-c2cc(Cl)ncn2)[nH]1.Nc1cccc(Oc2cc(-c3ncc(C(F)(F)F)[nH]3)ncn2)c1.O=C(Nc1cccc(Oc2cc(-c3ncc(C(F)(F)F)[nH]3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.

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

The InChIKey is FFWVGIILDWFLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF6N6O2.C14H10F3N5O.C8H4ClF3N4/c23-15-5-4-12(7-14(15)21(24,25)26)34-20(36)33-11-2-1-3-13(6-11)37-18-8-16(31-10-32-18)19-30-9-17(35-19)22(27,28)29;15-14(16,17)11-6-19-13(22-11)10-5-12(21-7-20-10)23-9-3-1-2-8(18)4-9;9-6-1-4(14-3-15-6)7-13-2-5(16-7)8(10,11)12/h1-10H,(H,30,35)(H2,33,34,36);1-7H,18H2,(H,19,22);1-3H,(H,13,16).

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

4-chloro-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyaniline has a molecular weight of 1112.68 g/mol, XLogP of 12.79, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyphenyl]urea;3-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 158019532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).