About [(2R)-2-[5-chloro-3-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-butylcarbamate
[(2R)-2-[5-chloro-3-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-butylcarbamate (PubChem CID 67160352) has the molecular formula C22H30ClN5O4
and a molecular weight of 463.97 g/mol. Its IUPAC name is [(2R)-2-[5-chloro-3-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-butylcarbamate.
Molecular Properties
| Compound Name | [(2R)-2-[5-chloro-3-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-butylcarbamate |
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| PubChem CID | 67160352 |
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| Molecular Formula | C22H30ClN5O4 |
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| Molecular Weight | 463.97 g/mol |
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| Exact Mass | 463.20 |
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| IUPAC Name | [(2R)-2-[5-chloro-3-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-butylcarbamate |
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| SMILES | CCCCNC(=O)OC[C@@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)nc2C)c1=O |
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| InChI | InChI=1S/C22H30ClN5O4/c1-5-6-9-24-22(30)32-12-17(15-7-8-15)28-11-18(23)27-19(21(28)29)26-16-10-13(2)20(31-4)25-14(16)3/h10-11,15,17H,5-9,12H2,1-4H3,(H,24,30)(H,26,27)/t17-/m0/s1 |
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| InChIKey | BZUBKCHQYVYZIZ-KRWDZBQOSA-N |
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| XLogP | 4.14 |
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| TPSA | 107.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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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 | 463.97 |
| LogP ≤ 5 | 4.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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 [(2R)-2-[5-chloro-3-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-butylcarbamate?
The IUPAC name of [(2R)-2-[5-chloro-3-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-butylcarbamate (CID 67160352) is [(2R)-2-[5-chloro-3-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-butylcarbamate.
What is the SMILES notation for [(2R)-2-[5-chloro-3-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-butylcarbamate?
The canonical SMILES for [(2R)-2-[5-chloro-3-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-butylcarbamate is CCCCNC(=O)OC[C@@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)nc2C)c1=O.
What is the InChIKey of [(2R)-2-[5-chloro-3-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-butylcarbamate?
The InChIKey is BZUBKCHQYVYZIZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30ClN5O4/c1-5-6-9-24-22(30)32-12-17(15-7-8-15)28-11-18(23)27-19(21(28)29)26-16-10-13(2)20(31-4)25-14(16)3/h10-11,15,17H,5-9,12H2,1-4H3,(H,24,30)(H,26,27)/t17-/m0/s1.
What are the key properties of [(2R)-2-[5-chloro-3-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-butylcarbamate?
[(2R)-2-[5-chloro-3-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-butylcarbamate has a molecular weight of 463.97 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[5-chloro-3-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-butylcarbamate is sourced from PubChem (CID 67160352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).