About (4S)-3-[2-[[1-[1-(3-bromophenyl)imidazol-4-yl]cyclobutyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one
(4S)-3-[2-[[1-[1-(3-bromophenyl)imidazol-4-yl]cyclobutyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one (PubChem CID 130469875) has the molecular formula C24H28BrN7O
and a molecular weight of 510.44 g/mol. Its IUPAC name is (4S)-3-[2-[[1-[1-(3-bromophenyl)imidazol-4-yl]cyclobutyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one.
Molecular Properties
| Compound Name | (4S)-3-[2-[[1-[1-(3-bromophenyl)imidazol-4-yl]cyclobutyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one |
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| PubChem CID | 130469875 |
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| Molecular Formula | C24H28BrN7O |
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| Molecular Weight | 510.44 g/mol |
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| Exact Mass | 509.15 |
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| IUPAC Name | (4S)-3-[2-[[1-[1-(3-bromophenyl)imidazol-4-yl]cyclobutyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one |
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| SMILES | CC(C)[C@H]1CN(C)C(=O)N1c1ccnc(NC2(c3cn(-c4cccc(Br)c4)cn3)CCC2)n1 |
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| InChI | InChI=1S/C24H28BrN7O/c1-16(2)19-13-30(3)23(33)32(19)21-8-11-26-22(28-21)29-24(9-5-10-24)20-14-31(15-27-20)18-7-4-6-17(25)12-18/h4,6-8,11-12,14-16,19H,5,9-10,13H2,1-3H3,(H,26,28,29)/t19-/m1/s1 |
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| InChIKey | PMBBPQOGVFZQRO-LJQANCHMSA-N |
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| XLogP | 4.81 |
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| TPSA | 79.18 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.44 |
| LogP ≤ 5 | 4.81 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze (4S)-3-[2-[[1-[1-(3-bromophenyl)imidazol-4-yl]cyclobutyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (4S)-3-[2-[[1-[1-(3-bromophenyl)imidazol-4-yl]cyclobutyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[1-[1-(3-bromophenyl)imidazol-4-yl]cyclobutyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one (CID 130469875) is (4S)-3-[2-[[1-[1-(3-bromophenyl)imidazol-4-yl]cyclobutyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[1-[1-(3-bromophenyl)imidazol-4-yl]cyclobutyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[1-[1-(3-bromophenyl)imidazol-4-yl]cyclobutyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one is CC(C)[C@H]1CN(C)C(=O)N1c1ccnc(NC2(c3cn(-c4cccc(Br)c4)cn3)CCC2)n1.
What is the InChIKey of (4S)-3-[2-[[1-[1-(3-bromophenyl)imidazol-4-yl]cyclobutyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one?
The InChIKey is PMBBPQOGVFZQRO-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28BrN7O/c1-16(2)19-13-30(3)23(33)32(19)21-8-11-26-22(28-21)29-24(9-5-10-24)20-14-31(15-27-20)18-7-4-6-17(25)12-18/h4,6-8,11-12,14-16,19H,5,9-10,13H2,1-3H3,(H,26,28,29)/t19-/m1/s1.
What are the key properties of (4S)-3-[2-[[1-[1-(3-bromophenyl)imidazol-4-yl]cyclobutyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one?
(4S)-3-[2-[[1-[1-(3-bromophenyl)imidazol-4-yl]cyclobutyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one has a molecular weight of 510.44 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[1-[1-(3-bromophenyl)imidazol-4-yl]cyclobutyl]amino]pyrimidin-4-yl]-1-methyl-4-propan-2-ylimidazolidin-2-one is sourced from PubChem (CID 130469875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).