About N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 58199607) has the molecular formula C24H29N5O5S
and a molecular weight of 499.59 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide |
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| PubChem CID | 58199607 |
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| Molecular Formula | C24H29N5O5S |
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| Molecular Weight | 499.59 g/mol |
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| Exact Mass | 499.19 |
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| IUPAC Name | N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide |
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| SMILES | CS(=O)(=O)N(CCCN)Cc1cccc(-c2ccnc(CCCc3ccc(O)c([N+](=O)[O-])c3)n2)c1 |
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| InChI | InChI=1S/C24H29N5O5S/c1-35(33,34)28(14-4-12-25)17-19-6-2-7-20(15-19)21-11-13-26-24(27-21)8-3-5-18-9-10-23(30)22(16-18)29(31)32/h2,6-7,9-11,13,15-16,30H,3-5,8,12,14,17,25H2,1H3 |
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| InChIKey | GKYSCCPUIGDRLF-UHFFFAOYSA-N |
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| XLogP | 3.04 |
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| TPSA | 152.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 499.59 |
| LogP ≤ 5 | 3.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide (CID 58199607) is N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)N(CCCN)Cc1cccc(-c2ccnc(CCCc3ccc(O)c([N+](=O)[O-])c3)n2)c1.
What is the InChIKey of N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is GKYSCCPUIGDRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5S/c1-35(33,34)28(14-4-12-25)17-19-6-2-7-20(15-19)21-11-13-26-24(27-21)8-3-5-18-9-10-23(30)22(16-18)29(31)32/h2,6-7,9-11,13,15-16,30H,3-5,8,12,14,17,25H2,1H3.
What are the key properties of N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 499.59 g/mol, XLogP of 3.04, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 58199607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).