About tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 154678207) has the molecular formula C29H45N5O6
and a molecular weight of 559.71 g/mol. Its IUPAC name is tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate |
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| PubChem CID | 154678207 |
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| Molecular Formula | C29H45N5O6 |
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| Molecular Weight | 559.71 g/mol |
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| Exact Mass | 559.34 |
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| IUPAC Name | tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate |
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| SMILES | CCOC(Cc1c(-c2cnn(CC3CCCC3)c2)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC |
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| InChI | InChI=1S/C29H45N5O6/c1-9-37-23(38-10-2)15-22-24(21-16-32-33(18-21)17-20-13-11-12-14-20)30-19-31-25(22)34(26(35)39-28(3,4)5)27(36)40-29(6,7)8/h16,18-20,23H,9-15,17H2,1-8H3 |
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| InChIKey | WSOKAQDEVUSTTD-UHFFFAOYSA-N |
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| XLogP | 6.15 |
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| TPSA | 117.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.71 |
| LogP ≤ 5 | 6.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 154678207) is tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCOC(Cc1c(-c2cnn(CC3CCCC3)c2)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is WSOKAQDEVUSTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N5O6/c1-9-37-23(38-10-2)15-22-24(21-16-32-33(18-21)17-20-13-11-12-14-20)30-19-31-25(22)34(26(35)39-28(3,4)5)27(36)40-29(6,7)8/h16,18-20,23H,9-15,17H2,1-8H3.
What are the key properties of tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 559.71 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 154678207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).