1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-chloro-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline

C54H50Cl4F3N17O3 — CID 159231621

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-chloro-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-chloro-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline (PubChem CID 159231621) has the molecular formula C54H50Cl4F3N17O3 and a molecular weight of 1183.92 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-chloro-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-chloro-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline
• PubChem CID: 159231621
• Molecular Formula: C54H50Cl4F3N17O3
• Molecular Weight: 1183.92 g/mol
• Exact Mass: 1181.30
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-chloro-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline
• SMILES: Cc1nn(C)c(C)c1-c1cc(Cl)ncn1.Cc1nn(C)c(C)c1-c1cc(Oc2cccc(N)c2)ncn1.Cc1nn(C)c(C)c1-c1cc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ncn1.Clc1cc(Cl)ncn1
• InChI: InChI=1S/C24H20ClF3N6O2.C16H17N5O.C10H11ClN4.C4H2Cl2N2/c1-13-22(14(2)34(3)33-13)20-11-21(30-12-29-20)36-17-6-4-5-15(9-17)31-23(35)32-16-7-8-19(25)18(10-16)24(26,27)28;1-10-16(11(2)21(3)20-10)14-8-15(19-9-18-14)22-13-6-4-5-12(17)7-13;1-6-10(7(2)15(3)14-6)8-4-9(11)13-5-12-8;5-3-1-4(6)8-2-7-3/h4-12H,1-3H3,(H2,31,32,35);4-9H,17H2,1-3H3;4-5H,1-3H3;1-2H
• InChIKey: KSZAOMQVEDSNKE-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 242.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.92
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-chloro-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline (CID 159231621) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-chloro-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline.

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

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-chloro-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline is Cc1nn(C)c(C)c1-c1cc(Cl)ncn1.Cc1nn(C)c(C)c1-c1cc(Oc2cccc(N)c2)ncn1.Cc1nn(C)c(C)c1-c1cc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ncn1.Clc1cc(Cl)ncn1.

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

The InChIKey is KSZAOMQVEDSNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N6O2.C16H17N5O.C10H11ClN4.C4H2Cl2N2/c1-13-22(14(2)34(3)33-13)20-11-21(30-12-29-20)36-17-6-4-5-15(9-17)31-23(35)32-16-7-8-19(25)18(10-16)24(26,27)28;1-10-16(11(2)21(3)20-10)14-8-15(19-9-18-14)22-13-6-4-5-12(17)7-13;1-6-10(7(2)15(3)14-6)8-4-9(11)13-5-12-8;5-3-1-4(6)8-2-7-3/h4-12H,1-3H3,(H2,31,32,35);4-9H,17H2,1-3H3;4-5H,1-3H3;1-2H.

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-chloro-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline has a molecular weight of 1183.92 g/mol, XLogP of 13.40, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-chloro-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 159231621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).