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

C77H71Cl4F3N18O10 — CID 159313429

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

tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4,6-dichloropyrimidine;3-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline (PubChem CID 159313429) has the molecular formula C77H71Cl4F3N18O10 and a molecular weight of 1607.34 g/mol. Its IUPAC name is tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4,6-dichloropyrimidine;3-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline.

Molecular Properties

• Compound Name: tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4,6-dichloropyrimidine;3-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline
• PubChem CID: 159313429
• Molecular Formula: C77H71Cl4F3N18O10
• Molecular Weight: 1607.34 g/mol
• Exact Mass: 1604.43
• IUPAC Name: tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4,6-dichloropyrimidine;3-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline
• SMILES: CC(C)(C)OC(=O)Nc1cccc(Oc2cc(-c3cccn3C(=O)OC(C)(C)C)ncn2)c1.CC(C)(C)OC(=O)n1cccc1-c1cc(Cl)ncn1.Clc1cc(Cl)ncn1.Nc1cccc(Oc2cc(-c3ccc[nH]3)ncn2)c1.O=C(Nc1cccc(Oc2cc(-c3ccc[nH]3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H28N4O5.C22H15ClF3N5O2.C14H12N4O.C13H14ClN3O2.C4H2Cl2N2/c1-23(2,3)32-21(29)27-16-9-7-10-17(13-16)31-20-14-18(25-15-26-20)19-11-8-12-28(19)22(30)33-24(4,5)6;23-17-7-6-14(10-16(17)22(24,25)26)31-21(32)30-13-3-1-4-15(9-13)33-20-11-19(28-12-29-20)18-5-2-8-27-18;15-10-3-1-4-11(7-10)19-14-8-13(17-9-18-14)12-5-2-6-16-12;1-13(2,3)19-12(18)17-6-4-5-10(17)9-7-11(14)16-8-15-9;5-3-1-4(6)8-2-7-3/h7-15H,1-6H3,(H,27,29);1-12,27H,(H2,30,31,32);1-9,16H,15H2;4-8H,1-3H3;1-2H
• InChIKey: LCVJGMLIIGTSTN-UHFFFAOYSA-N
• XLogP: 20.46
• TPSA: 356.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1607.34
LogP ≤ 5	20.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4,6-dichloropyrimidine;3-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline?

The IUPAC name of tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4,6-dichloropyrimidine;3-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline (CID 159313429) is tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4,6-dichloropyrimidine;3-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline.

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

The canonical SMILES for tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4,6-dichloropyrimidine;3-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline is CC(C)(C)OC(=O)Nc1cccc(Oc2cc(-c3cccn3C(=O)OC(C)(C)C)ncn2)c1.CC(C)(C)OC(=O)n1cccc1-c1cc(Cl)ncn1.Clc1cc(Cl)ncn1.Nc1cccc(Oc2cc(-c3ccc[nH]3)ncn2)c1.O=C(Nc1cccc(Oc2cc(-c3ccc[nH]3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.

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

The InChIKey is LCVJGMLIIGTSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5.C22H15ClF3N5O2.C14H12N4O.C13H14ClN3O2.C4H2Cl2N2/c1-23(2,3)32-21(29)27-16-9-7-10-17(13-16)31-20-14-18(25-15-26-20)19-11-8-12-28(19)22(30)33-24(4,5)6;23-17-7-6-14(10-16(17)22(24,25)26)31-21(32)30-13-3-1-4-15(9-13)33-20-11-19(28-12-29-20)18-5-2-8-27-18;15-10-3-1-4-11(7-10)19-14-8-13(17-9-18-14)12-5-2-6-16-12;1-13(2,3)19-12(18)17-6-4-5-10(17)9-7-11(14)16-8-15-9;5-3-1-4(6)8-2-7-3/h7-15H,1-6H3,(H,27,29);1-12,27H,(H2,30,31,32);1-9,16H,15H2;4-8H,1-3H3;1-2H.

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

tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4,6-dichloropyrimidine;3-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline has a molecular weight of 1607.34 g/mol, XLogP of 20.46, 13 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4,6-dichloropyrimidine;3-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 159313429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).