About but-2-enedioic acid;3-methyl-6-pyridin-4-yl-2-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidin-1-yl]pyrimidin-4-one
but-2-enedioic acid;3-methyl-6-pyridin-4-yl-2-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidin-1-yl]pyrimidin-4-one (PubChem CID 67117405) has the molecular formula C30H35N5O5
and a molecular weight of 545.64 g/mol. Its IUPAC name is but-2-enedioic acid;3-methyl-6-pyridin-4-yl-2-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidin-1-yl]pyrimidin-4-one.
Molecular Properties
| Compound Name | but-2-enedioic acid;3-methyl-6-pyridin-4-yl-2-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidin-1-yl]pyrimidin-4-one |
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| PubChem CID | 67117405 |
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| Molecular Formula | C30H35N5O5 |
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| Molecular Weight | 545.64 g/mol |
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| Exact Mass | 545.26 |
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| IUPAC Name | but-2-enedioic acid;3-methyl-6-pyridin-4-yl-2-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidin-1-yl]pyrimidin-4-one |
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| SMILES | Cn1c(N2CCCC(c3ccc(CN4CCCC4)cc3)C2)nc(-c2ccncc2)cc1=O.O=C(O)C=CC(=O)O |
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| InChI | InChI=1S/C26H31N5O.C4H4O4/c1-29-25(32)17-24(22-10-12-27-13-11-22)28-26(29)31-16-4-5-23(19-31)21-8-6-20(7-9-21)18-30-14-2-3-15-30;5-3(6)1-2-4(7)8/h6-13,17,23H,2-5,14-16,18-19H2,1H3;1-2H,(H,5,6)(H,7,8) |
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| InChIKey | JLQAOIRXSSULFZ-UHFFFAOYSA-N |
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| XLogP | 3.53 |
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| TPSA | 128.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 545.64 |
| LogP ≤ 5 | 3.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of but-2-enedioic acid;3-methyl-6-pyridin-4-yl-2-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidin-1-yl]pyrimidin-4-one?
The IUPAC name of but-2-enedioic acid;3-methyl-6-pyridin-4-yl-2-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidin-1-yl]pyrimidin-4-one (CID 67117405) is but-2-enedioic acid;3-methyl-6-pyridin-4-yl-2-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidin-1-yl]pyrimidin-4-one.
What is the SMILES notation for but-2-enedioic acid;3-methyl-6-pyridin-4-yl-2-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidin-1-yl]pyrimidin-4-one?
The canonical SMILES for but-2-enedioic acid;3-methyl-6-pyridin-4-yl-2-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidin-1-yl]pyrimidin-4-one is Cn1c(N2CCCC(c3ccc(CN4CCCC4)cc3)C2)nc(-c2ccncc2)cc1=O.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3-methyl-6-pyridin-4-yl-2-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidin-1-yl]pyrimidin-4-one?
The InChIKey is JLQAOIRXSSULFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O.C4H4O4/c1-29-25(32)17-24(22-10-12-27-13-11-22)28-26(29)31-16-4-5-23(19-31)21-8-6-20(7-9-21)18-30-14-2-3-15-30;5-3(6)1-2-4(7)8/h6-13,17,23H,2-5,14-16,18-19H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;3-methyl-6-pyridin-4-yl-2-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidin-1-yl]pyrimidin-4-one?
but-2-enedioic acid;3-methyl-6-pyridin-4-yl-2-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidin-1-yl]pyrimidin-4-one has a molecular weight of 545.64 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;3-methyl-6-pyridin-4-yl-2-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidin-1-yl]pyrimidin-4-one is sourced from PubChem (CID 67117405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).