tert-butyl N-[3-(6-acetylpyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyaniline

C105H103ClF3N27O17 — CID 161369963

About tert-butyl N-[3-(6-acetylpyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyaniline

tert-butyl N-[3-(6-acetylpyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyaniline (PubChem CID 161369963) has the molecular formula C105H103ClF3N27O17 and a molecular weight of 2107.60 g/mol. Its IUPAC name is tert-butyl N-[3-(6-acetylpyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyaniline.

Molecular Properties

• Compound Name: tert-butyl N-[3-(6-acetylpyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyaniline
• PubChem CID: 161369963
• Molecular Formula: C105H103ClF3N27O17
• Molecular Weight: 2107.60 g/mol
• Exact Mass: 2105.77
• IUPAC Name: tert-butyl N-[3-(6-acetylpyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyaniline
• SMILES: CC(=O)c1cc(Oc2cccc(NC(=O)OC(C)(C)C)c2)ncn1.CC(C)(C)OC(=O)Nc1cccc(Oc2cc(-c3ccn[nH]3)ncn2)c1.CC(C)(C)OC(=O)Nc1cccc(Oc2cc(C#N)ncn2)c1.CN(C)/C=C/C(=O)c1cc(Oc2cccc(NC(=O)OC(C)(C)C)c2)ncn1.Nc1cccc(Oc2cc(-c3ccn[nH]3)ncn2)c1.O=C(Nc1cccc(Oc2cc(-c3ccn[nH]3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C21H14ClF3N6O2.C20H24N4O4.C18H19N5O3.C17H19N3O4.C16H16N4O3.C13H11N5O/c22-16-5-4-13(9-15(16)21(23,24)25)30-20(32)29-12-2-1-3-14(8-12)33-19-10-18(26-11-27-19)17-6-7-28-31-17;1-20(2,3)28-19(26)23-14-7-6-8-15(11-14)27-18-12-16(21-13-22-18)17(25)9-10-24(4)5;1-18(2,3)26-17(24)22-12-5-4-6-13(9-12)25-16-10-15(19-11-20-16)14-7-8-21-23-14;1-11(21)14-9-15(19-10-18-14)23-13-7-5-6-12(8-13)20-16(22)24-17(2,3)4;1-16(2,3)23-15(21)20-11-5-4-6-13(7-11)22-14-8-12(9-17)18-10-19-14;14-9-2-1-3-10(6-9)19-13-7-12(15-8-16-13)11-4-5-17-18-11/h1-11H,(H,28,31)(H2,29,30,32);6-13H,1-5H3,(H,23,26);4-11H,1-3H3,(H,21,23)(H,22,24);5-10H,1-4H3,(H,20,22);4-8,10H,1-3H3,(H,20,21);1-8H,14H2,(H,17,18)/b;10-9+
• InChIKey: VQIGDZKBJMLATP-JKMBZFSLSA-N
• XLogP: 23.40
• TPSA: 577.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 25
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2107.60
LogP ≤ 5	23.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(6-acetylpyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyaniline?

The IUPAC name of tert-butyl N-[3-(6-acetylpyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyaniline (CID 161369963) is tert-butyl N-[3-(6-acetylpyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyaniline.

What is the SMILES notation for tert-butyl N-[3-(6-acetylpyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyaniline?

The canonical SMILES for tert-butyl N-[3-(6-acetylpyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyaniline is CC(=O)c1cc(Oc2cccc(NC(=O)OC(C)(C)C)c2)ncn1.CC(C)(C)OC(=O)Nc1cccc(Oc2cc(-c3ccn[nH]3)ncn2)c1.CC(C)(C)OC(=O)Nc1cccc(Oc2cc(C#N)ncn2)c1.CN(C)/C=C/C(=O)c1cc(Oc2cccc(NC(=O)OC(C)(C)C)c2)ncn1.Nc1cccc(Oc2cc(-c3ccn[nH]3)ncn2)c1.O=C(Nc1cccc(Oc2cc(-c3ccn[nH]3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of tert-butyl N-[3-(6-acetylpyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyaniline?

The InChIKey is VQIGDZKBJMLATP-JKMBZFSLSA-N. The full InChI is InChI=1S/C21H14ClF3N6O2.C20H24N4O4.C18H19N5O3.C17H19N3O4.C16H16N4O3.C13H11N5O/c22-16-5-4-13(9-15(16)21(23,24)25)30-20(32)29-12-2-1-3-14(8-12)33-19-10-18(26-11-27-19)17-6-7-28-31-17;1-20(2,3)28-19(26)23-14-7-6-8-15(11-14)27-18-12-16(21-13-22-18)17(25)9-10-24(4)5;1-18(2,3)26-17(24)22-12-5-4-6-13(9-12)25-16-10-15(19-11-20-16)14-7-8-21-23-14;1-11(21)14-9-15(19-10-18-14)23-13-7-5-6-12(8-13)20-16(22)24-17(2,3)4;1-16(2,3)23-15(21)20-11-5-4-6-13(7-11)22-14-8-12(9-17)18-10-19-14;14-9-2-1-3-10(6-9)19-13-7-12(15-8-16-13)11-4-5-17-18-11/h1-11H,(H,28,31)(H2,29,30,32);6-13H,1-5H3,(H,23,26);4-11H,1-3H3,(H,21,23)(H,22,24);5-10H,1-4H3,(H,20,22);4-8,10H,1-3H3,(H,20,21);1-8H,14H2,(H,17,18)/b;10-9+;;;;.

What are the key properties of tert-butyl N-[3-(6-acetylpyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyaniline?

tert-butyl N-[3-(6-acetylpyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyaniline has a molecular weight of 2107.60 g/mol, XLogP of 23.40, 25 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(6-acetylpyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 161369963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).