tert-butyl 2-[6-(4-aminophenoxy)pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline

C68H61Cl2F3N16O8 — CID 157100125

About tert-butyl 2-[6-(4-aminophenoxy)pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline

tert-butyl 2-[6-(4-aminophenoxy)pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline (PubChem CID 157100125) has the molecular formula C68H61Cl2F3N16O8 and a molecular weight of 1358.24 g/mol. Its IUPAC name is tert-butyl 2-[6-(4-aminophenoxy)pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline.

Molecular Properties

• Compound Name: tert-butyl 2-[6-(4-aminophenoxy)pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline
• PubChem CID: 157100125
• Molecular Formula: C68H61Cl2F3N16O8
• Molecular Weight: 1358.24 g/mol
• Exact Mass: 1356.42
• IUPAC Name: tert-butyl 2-[6-(4-aminophenoxy)pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline
• SMILES: CC(C)(C)OC(=O)n1cccc1-c1cc(Cl)ncn1.CC(C)(C)OC(=O)n1cccc1-c1cc(Oc2ccc(N)cc2)ncn1.Nc1ccc(Oc2cc(-c3ccc[nH]3)ncn2)cc1.O=C(Nc1ccc(Oc2cc(-c3ccc[nH]3)ncn2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C22H15ClF3N5O2.C19H20N4O3.C14H12N4O.C13H14ClN3O2/c23-17-8-5-14(10-16(17)22(24,25)26)31-21(32)30-13-3-6-15(7-4-13)33-20-11-19(28-12-29-20)18-2-1-9-27-18;1-19(2,3)26-18(24)23-10-4-5-16(23)15-11-17(22-12-21-15)25-14-8-6-13(20)7-9-14;15-10-3-5-11(6-4-10)19-14-8-13(17-9-18-14)12-2-1-7-16-12;1-13(2,3)19-12(18)17-6-4-5-10(17)9-7-11(14)16-8-15-9/h1-12,27H,(H2,30,31,32);4-12H,20H2,1-3H3;1-9,16H,15H2;4-8H,1-3H3
• InChIKey: AFQYQCZEFOVNSJ-UHFFFAOYSA-N
• XLogP: 16.91
• TPSA: 318.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1358.24
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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 tert-butyl 2-[6-(4-aminophenoxy)pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline?

The IUPAC name of tert-butyl 2-[6-(4-aminophenoxy)pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline (CID 157100125) is tert-butyl 2-[6-(4-aminophenoxy)pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline.

What is the SMILES notation for tert-butyl 2-[6-(4-aminophenoxy)pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline?

The canonical SMILES for tert-butyl 2-[6-(4-aminophenoxy)pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline is CC(C)(C)OC(=O)n1cccc1-c1cc(Cl)ncn1.CC(C)(C)OC(=O)n1cccc1-c1cc(Oc2ccc(N)cc2)ncn1.Nc1ccc(Oc2cc(-c3ccc[nH]3)ncn2)cc1.O=C(Nc1ccc(Oc2cc(-c3ccc[nH]3)ncn2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of tert-butyl 2-[6-(4-aminophenoxy)pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline?

The InChIKey is AFQYQCZEFOVNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N5O2.C19H20N4O3.C14H12N4O.C13H14ClN3O2/c23-17-8-5-14(10-16(17)22(24,25)26)31-21(32)30-13-3-6-15(7-4-13)33-20-11-19(28-12-29-20)18-2-1-9-27-18;1-19(2,3)26-18(24)23-10-4-5-16(23)15-11-17(22-12-21-15)25-14-8-6-13(20)7-9-14;15-10-3-5-11(6-4-10)19-14-8-13(17-9-18-14)12-2-1-7-16-12;1-13(2,3)19-12(18)17-6-4-5-10(17)9-7-11(14)16-8-15-9/h1-12,27H,(H2,30,31,32);4-12H,20H2,1-3H3;1-9,16H,15H2;4-8H,1-3H3.

What are the key properties of tert-butyl 2-[6-(4-aminophenoxy)pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline?

tert-butyl 2-[6-(4-aminophenoxy)pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline has a molecular weight of 1358.24 g/mol, XLogP of 16.91, 12 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-(4-aminophenoxy)pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 157100125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).