4-(2-chloropyrimidin-4-yl)oxyaniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline

C50H39Cl4F3N16O4 — CID 157344788

About 4-(2-chloropyrimidin-4-yl)oxyaniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline

4-(2-chloropyrimidin-4-yl)oxyaniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline (PubChem CID 157344788) has the molecular formula C50H39Cl4F3N16O4 and a molecular weight of 1126.78 g/mol. Its IUPAC name is 4-(2-chloropyrimidin-4-yl)oxyaniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline.

Molecular Properties

• Compound Name: 4-(2-chloropyrimidin-4-yl)oxyaniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline
• PubChem CID: 157344788
• Molecular Formula: C50H39Cl4F3N16O4
• Molecular Weight: 1126.78 g/mol
• Exact Mass: 1124.20
• IUPAC Name: 4-(2-chloropyrimidin-4-yl)oxyaniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline
• SMILES: Clc1ccnc(Cl)n1.Cn1cc(-c2nccc(Oc3ccc(N)cc3)n2)cn1.Cn1cc(-c2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)n2)cn1.Nc1ccc(Oc2ccnc(Cl)n2)cc1
• InChI: InChI=1S/C22H16ClF3N6O2.C14H13N5O.C10H8ClN3O.C4H2Cl2N2/c1-32-12-13(11-28-32)20-27-9-8-19(31-20)34-16-5-2-14(3-6-16)29-21(33)30-15-4-7-18(23)17(10-15)22(24,25)26;1-19-9-10(8-17-19)14-16-7-6-13(18-14)20-12-4-2-11(15)3-5-12;11-10-13-6-5-9(14-10)15-8-3-1-7(12)2-4-8;5-3-1-2-7-4(6)8-3/h2-12H,1H3,(H2,29,30,33);2-9H,15H2,1H3;1-6H,12H2;1-2H
• InChIKey: BGVBPDAPEGBRAR-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 259.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.78
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropyrimidin-4-yl)oxyaniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?

The IUPAC name of 4-(2-chloropyrimidin-4-yl)oxyaniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline (CID 157344788) is 4-(2-chloropyrimidin-4-yl)oxyaniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline.

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

The canonical SMILES for 4-(2-chloropyrimidin-4-yl)oxyaniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline is Clc1ccnc(Cl)n1.Cn1cc(-c2nccc(Oc3ccc(N)cc3)n2)cn1.Cn1cc(-c2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)n2)cn1.Nc1ccc(Oc2ccnc(Cl)n2)cc1.

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

The InChIKey is BGVBPDAPEGBRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N6O2.C14H13N5O.C10H8ClN3O.C4H2Cl2N2/c1-32-12-13(11-28-32)20-27-9-8-19(31-20)34-16-5-2-14(3-6-16)29-21(33)30-15-4-7-18(23)17(10-15)22(24,25)26;1-19-9-10(8-17-19)14-16-7-6-13(18-14)20-12-4-2-11(15)3-5-12;11-10-13-6-5-9(14-10)15-8-3-1-7(12)2-4-8;5-3-1-2-7-4(6)8-3/h2-12H,1H3,(H2,29,30,33);2-9H,15H2,1H3;1-6H,12H2;1-2H.

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

4-(2-chloropyrimidin-4-yl)oxyaniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline has a molecular weight of 1126.78 g/mol, XLogP of 12.53, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloropyrimidin-4-yl)oxyaniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 157344788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).