About 1-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-propylurea
1-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-propylurea (PubChem CID 89391723) has the molecular formula C24H31BrN6O2
and a molecular weight of 515.46 g/mol. Its IUPAC name is 1-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-propylurea.
Molecular Properties
| Compound Name | 1-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-propylurea |
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| PubChem CID | 89391723 |
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| Molecular Formula | C24H31BrN6O2 |
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| Molecular Weight | 515.46 g/mol |
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| Exact Mass | 514.17 |
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| IUPAC Name | 1-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-propylurea |
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| SMILES | CCCCC1(c2cncc(Br)c2)N=C(N)N(Cc2ccc(CNC(=O)NCCC)cc2)C1=O |
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| InChI | InChI=1S/C24H31BrN6O2/c1-3-5-10-24(19-12-20(25)15-27-14-19)21(32)31(22(26)30-24)16-18-8-6-17(7-9-18)13-29-23(33)28-11-4-2/h6-9,12,14-15H,3-5,10-11,13,16H2,1-2H3,(H2,26,30)(H2,28,29,33) |
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| InChIKey | GIBWIOCOEJELMH-UHFFFAOYSA-N |
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| XLogP | 3.80 |
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| TPSA | 112.71 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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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 | 515.46 |
| LogP ≤ 5 | 3.80 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-propylurea?
The IUPAC name of 1-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-propylurea (CID 89391723) is 1-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-propylurea.
What is the SMILES notation for 1-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-propylurea?
The canonical SMILES for 1-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-propylurea is CCCCC1(c2cncc(Br)c2)N=C(N)N(Cc2ccc(CNC(=O)NCCC)cc2)C1=O.
What is the InChIKey of 1-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-propylurea?
The InChIKey is GIBWIOCOEJELMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN6O2/c1-3-5-10-24(19-12-20(25)15-27-14-19)21(32)31(22(26)30-24)16-18-8-6-17(7-9-18)13-29-23(33)28-11-4-2/h6-9,12,14-15H,3-5,10-11,13,16H2,1-2H3,(H2,26,30)(H2,28,29,33).
What are the key properties of 1-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-propylurea?
1-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-propylurea has a molecular weight of 515.46 g/mol, XLogP of 3.80, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-propylurea is sourced from PubChem (CID 89391723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).