About [2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-phenylmethanone;(2,6-dichloro-4-pyridinyl)-phenylmethanone
[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-phenylmethanone;(2,6-dichloro-4-pyridinyl)-phenylmethanone (PubChem CID 159254993) has the molecular formula C32H26Cl2N6O3
and a molecular weight of 613.51 g/mol. Its IUPAC name is [2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-phenylmethanone;(2,6-dichloro-4-pyridinyl)-phenylmethanone.
Molecular Properties
| Compound Name | [2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-phenylmethanone;(2,6-dichloro-4-pyridinyl)-phenylmethanone |
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| PubChem CID | 159254993 |
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| Molecular Formula | C32H26Cl2N6O3 |
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| Molecular Weight | 613.51 g/mol |
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| Exact Mass | 612.14 |
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| IUPAC Name | [2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-phenylmethanone;(2,6-dichloro-4-pyridinyl)-phenylmethanone |
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| SMILES | Nc1ncc(-c2cc(C(=O)c3ccccc3)cc(N3CCOCC3)n2)cn1.O=C(c1ccccc1)c1cc(Cl)nc(Cl)c1 |
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| InChI | InChI=1S/C20H19N5O2.C12H7Cl2NO/c21-20-22-12-16(13-23-20)17-10-15(19(26)14-4-2-1-3-5-14)11-18(24-17)25-6-8-27-9-7-25;13-10-6-9(7-11(14)15-10)12(16)8-4-2-1-3-5-8/h1-5,10-13H,6-9H2,(H2,21,22,23);1-7H |
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| InChIKey | KVTXNPGNBFYVCP-UHFFFAOYSA-N |
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| XLogP | 5.81 |
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| TPSA | 124.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 613.51 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-phenylmethanone;(2,6-dichloro-4-pyridinyl)-phenylmethanone?
The IUPAC name of [2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-phenylmethanone;(2,6-dichloro-4-pyridinyl)-phenylmethanone (CID 159254993) is [2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-phenylmethanone;(2,6-dichloro-4-pyridinyl)-phenylmethanone.
What is the SMILES notation for [2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-phenylmethanone;(2,6-dichloro-4-pyridinyl)-phenylmethanone?
The canonical SMILES for [2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-phenylmethanone;(2,6-dichloro-4-pyridinyl)-phenylmethanone is Nc1ncc(-c2cc(C(=O)c3ccccc3)cc(N3CCOCC3)n2)cn1.O=C(c1ccccc1)c1cc(Cl)nc(Cl)c1.
What is the InChIKey of [2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-phenylmethanone;(2,6-dichloro-4-pyridinyl)-phenylmethanone?
The InChIKey is KVTXNPGNBFYVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2.C12H7Cl2NO/c21-20-22-12-16(13-23-20)17-10-15(19(26)14-4-2-1-3-5-14)11-18(24-17)25-6-8-27-9-7-25;13-10-6-9(7-11(14)15-10)12(16)8-4-2-1-3-5-8/h1-5,10-13H,6-9H2,(H2,21,22,23);1-7H.
What are the key properties of [2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-phenylmethanone;(2,6-dichloro-4-pyridinyl)-phenylmethanone?
[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-phenylmethanone;(2,6-dichloro-4-pyridinyl)-phenylmethanone has a molecular weight of 613.51 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-phenylmethanone;(2,6-dichloro-4-pyridinyl)-phenylmethanone is sourced from PubChem (CID 159254993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).