N-[3-(4-phenoxyphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(3-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(4-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-(pyridin-4-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenol
C97H75N21O5S5 — CID 159963543
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[3-(4-phenoxyphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(3-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(4-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-(pyridin-4-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenol
SMILESOc1cccc(Nc2nccc(-c3nccs3)n2)c1.c1cc(Nc2nccc(-c3nccs3)n2)cc(OCc2ccncc2)c1.c1ccc(COc2ccc(Nc3nccc(-c4nccs4)n3)cc2)cc1.c1ccc(COc2cccc(Nc3nccc(-c4nccs4)n3)c2)cc1.c1ccc(Oc2ccc(-c3cccc(Nc4nccc(-c5nccs5)n4)c3)cc2)cc1
InChIInChI=1S/C25H18N4OS.2C20H16N4OS.C19H15N5OS.C13H10N4OS/c1-2-7-21(8-3-1)30-22-11-9-18(10-12-22)19-5-4-6-20(17-19)28-25-27-14-13-23(29-25)24-26-15-16-31-24;1-2-5-15(6-3-1)14-25-17-8-4-7-16(13-17)23-20-22-10-9-18(24-20)19-21-11-12-26-19;1-2-4-15(5-3-1)14-25-17-8-6-16(7-9-17)23-20-22-11-10-18(24-20)19-21-12-13-26-19;1-2-15(12-16(3-1)25-13-14-4-7-20-8-5-14)23-19-22-9-6-17(24-19)18-21-10-11-26-18;18-10-3-1-2-9(8-10)16-13-15-5-4-11(17-13)12-14-6-7-19-12/h1-17H,(H,27,28,29);2*1-13H,14H2,(H,22,23,24);1-12H,13H2,(H,22,23,24);1-8,18H,(H,15,16,17)
InChIKeyODQCYCXLQRDZCD-UHFFFAOYSA-N
MW1775.14 g/mol
LogP24.02
Rot. Bonds27
About N-[3-(4-phenoxyphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(3-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(4-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-(pyridin-4-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenol
N-[3-(4-phenoxyphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(3-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(4-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-(pyridin-4-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenol (PubChem CID 159963543) has the molecular formula C97H75N21O5S5 and a molecular weight of 1775.14 g/mol. Its IUPAC name is N-[3-(4-phenoxyphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(3-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(4-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-(pyridin-4-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenol.
Molecular Properties
| Compound Name | N-[3-(4-phenoxyphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(3-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(4-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-(pyridin-4-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenol |
|---|---|
| PubChem CID | 159963543 |
| Molecular Formula | C97H75N21O5S5 |
| Molecular Weight | 1775.14 g/mol |
| Exact Mass | 1773.49 |
| IUPAC Name | N-[3-(4-phenoxyphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(3-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(4-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-(pyridin-4-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenol |
| SMILES | Oc1cccc(Nc2nccc(-c3nccs3)n2)c1.c1cc(Nc2nccc(-c3nccs3)n2)cc(OCc2ccncc2)c1.c1ccc(COc2ccc(Nc3nccc(-c4nccs4)n3)cc2)cc1.c1ccc(COc2cccc(Nc3nccc(-c4nccs4)n3)c2)cc1.c1ccc(Oc2ccc(-c3cccc(Nc4nccc(-c5nccs5)n4)c3)cc2)cc1 |
| InChI | InChI=1S/C25H18N4OS.2C20H16N4OS.C19H15N5OS.C13H10N4OS/c1-2-7-21(8-3-1)30-22-11-9-18(10-12-22)19-5-4-6-20(17-19)28-25-27-14-13-23(29-25)24-26-15-16-31-24;1-2-5-15(6-3-1)14-25-17-8-4-7-16(13-17)23-20-22-10-9-18(24-20)19-21-11-12-26-19;1-2-4-15(5-3-1)14-25-17-8-6-16(7-9-17)23-20-22-11-10-18(24-20)19-21-12-13-26-19;1-2-15(12-16(3-1)25-13-14-4-7-20-8-5-14)23-19-22-9-6-17(24-19)18-21-10-11-26-18;18-10-3-1-2-9(8-10)16-13-15-5-4-11(17-13)12-14-6-7-19-12/h1-17H,(H,27,28,29);2*1-13H,14H2,(H,22,23,24);1-12H,13H2,(H,22,23,24);1-8,18H,(H,15,16,17) |
| InChIKey | ODQCYCXLQRDZCD-UHFFFAOYSA-N |
| XLogP | 24.02 |
| TPSA | 323.54 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 128 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1775.14 |
| LogP ≤ 5 | 24.02 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 31 |
Frequently Asked Questions
What is the IUPAC name of N-[3-(4-phenoxyphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(3-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(4-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-(pyridin-4-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenol?
The IUPAC name of N-[3-(4-phenoxyphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(3-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(4-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-(pyridin-4-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenol (CID 159963543) is N-[3-(4-phenoxyphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(3-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(4-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-(pyridin-4-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenol.
What is the SMILES notation for N-[3-(4-phenoxyphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(3-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(4-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-(pyridin-4-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenol?
The canonical SMILES for N-[3-(4-phenoxyphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(3-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(4-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-(pyridin-4-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenol is Oc1cccc(Nc2nccc(-c3nccs3)n2)c1.c1cc(Nc2nccc(-c3nccs3)n2)cc(OCc2ccncc2)c1.c1ccc(COc2ccc(Nc3nccc(-c4nccs4)n3)cc2)cc1.c1ccc(COc2cccc(Nc3nccc(-c4nccs4)n3)c2)cc1.c1ccc(Oc2ccc(-c3cccc(Nc4nccc(-c5nccs5)n4)c3)cc2)cc1.
What is the InChIKey of N-[3-(4-phenoxyphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(3-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(4-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-(pyridin-4-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenol?
The InChIKey is ODQCYCXLQRDZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4OS.2C20H16N4OS.C19H15N5OS.C13H10N4OS/c1-2-7-21(8-3-1)30-22-11-9-18(10-12-22)19-5-4-6-20(17-19)28-25-27-14-13-23(29-25)24-26-15-16-31-24;1-2-5-15(6-3-1)14-25-17-8-4-7-16(13-17)23-20-22-10-9-18(24-20)19-21-11-12-26-19;1-2-4-15(5-3-1)14-25-17-8-6-16(7-9-17)23-20-22-11-10-18(24-20)19-21-12-13-26-19;1-2-15(12-16(3-1)25-13-14-4-7-20-8-5-14)23-19-22-9-6-17(24-19)18-21-10-11-26-18;18-10-3-1-2-9(8-10)16-13-15-5-4-11(17-13)12-14-6-7-19-12/h1-17H,(H,27,28,29);2*1-13H,14H2,(H,22,23,24);1-12H,13H2,(H,22,23,24);1-8,18H,(H,15,16,17).
What are the key properties of N-[3-(4-phenoxyphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(3-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(4-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-(pyridin-4-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenol?
N-[3-(4-phenoxyphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(3-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(4-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-(pyridin-4-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenol has a molecular weight of 1775.14 g/mol, XLogP of 24.02, 27 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-phenoxyphenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(3-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-(4-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;N-[3-(pyridin-4-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine;3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 159963543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159963543 — identifiers, structure, computed properties (public domain)
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