About N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide
N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide (PubChem CID 70846518) has the molecular formula C25H28ClN5O4
and a molecular weight of 497.98 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide |
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| PubChem CID | 70846518 |
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| Molecular Formula | C25H28ClN5O4 |
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| Molecular Weight | 497.98 g/mol |
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| Exact Mass | 497.18 |
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| IUPAC Name | N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide |
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| SMILES | COc1ccc(Oc2ccc(CNC(=O)[C@H](CCCCN)NC(=O)c3cncnc3)cc2)c(Cl)c1 |
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| InChI | InChI=1S/C25H28ClN5O4/c1-34-20-9-10-23(21(26)12-20)35-19-7-5-17(6-8-19)13-30-25(33)22(4-2-3-11-27)31-24(32)18-14-28-16-29-15-18/h5-10,12,14-16,22H,2-4,11,13,27H2,1H3,(H,30,33)(H,31,32)/t22-/m0/s1 |
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| InChIKey | SMASCVIEVXVCDF-QFIPXVFZSA-N |
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| XLogP | 3.47 |
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| TPSA | 128.46 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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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 | 497.98 |
| LogP ≤ 5 | 3.47 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide (CID 70846518) is N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide is COc1ccc(Oc2ccc(CNC(=O)[C@H](CCCCN)NC(=O)c3cncnc3)cc2)c(Cl)c1.
What is the InChIKey of N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide?
The InChIKey is SMASCVIEVXVCDF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28ClN5O4/c1-34-20-9-10-23(21(26)12-20)35-19-7-5-17(6-8-19)13-30-25(33)22(4-2-3-11-27)31-24(32)18-14-28-16-29-15-18/h5-10,12,14-16,22H,2-4,11,13,27H2,1H3,(H,30,33)(H,31,32)/t22-/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide?
N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide has a molecular weight of 497.98 g/mol, XLogP of 3.47, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 70846518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).