About tert-butyl N-methyl-N-[[(1S,3S)-3-[[4-propyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]carbamate
tert-butyl N-methyl-N-[[(1S,3S)-3-[[4-propyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]carbamate (PubChem CID 170129984) has the molecular formula C19H30F3N5O2
and a molecular weight of 417.48 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[(1S,3S)-3-[[4-propyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-methyl-N-[[(1S,3S)-3-[[4-propyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]carbamate |
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| PubChem CID | 170129984 |
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| Molecular Formula | C19H30F3N5O2 |
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| Molecular Weight | 417.48 g/mol |
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| Exact Mass | 417.24 |
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| IUPAC Name | tert-butyl N-methyl-N-[[(1S,3S)-3-[[4-propyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]carbamate |
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| SMILES | CCCc1nc(N[C@H]2CC[C@H](NN(C)C(=O)OC(C)(C)C)C2)ncc1C(F)(F)F |
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| InChI | InChI=1S/C19H30F3N5O2/c1-6-7-15-14(19(20,21)22)11-23-16(25-15)24-12-8-9-13(10-12)26-27(5)17(28)29-18(2,3)4/h11-13,26H,6-10H2,1-5H3,(H,23,24,25)/t12-,13-/m0/s1 |
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| InChIKey | FKJFYEVNNCWIPU-STQMWFEESA-N |
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| XLogP | 4.15 |
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| TPSA | 79.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 29 |
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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 | 417.48 |
| LogP ≤ 5 | 4.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-methyl-N-[[(1S,3S)-3-[[4-propyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[(1S,3S)-3-[[4-propyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]carbamate (CID 170129984) is tert-butyl N-methyl-N-[[(1S,3S)-3-[[4-propyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[(1S,3S)-3-[[4-propyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[(1S,3S)-3-[[4-propyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]carbamate is CCCc1nc(N[C@H]2CC[C@H](NN(C)C(=O)OC(C)(C)C)C2)ncc1C(F)(F)F.
What is the InChIKey of tert-butyl N-methyl-N-[[(1S,3S)-3-[[4-propyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]carbamate?
The InChIKey is FKJFYEVNNCWIPU-STQMWFEESA-N. The full InChI is InChI=1S/C19H30F3N5O2/c1-6-7-15-14(19(20,21)22)11-23-16(25-15)24-12-8-9-13(10-12)26-27(5)17(28)29-18(2,3)4/h11-13,26H,6-10H2,1-5H3,(H,23,24,25)/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[[(1S,3S)-3-[[4-propyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]carbamate?
tert-butyl N-methyl-N-[[(1S,3S)-3-[[4-propyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]carbamate has a molecular weight of 417.48 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[(1S,3S)-3-[[4-propyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]amino]carbamate is sourced from PubChem (CID 170129984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).