About 1-[(4-tert-butylphenyl)methyl]-3-[4-[2-[3-(cyanomethyl)-4-ethoxyphenyl]pyrimidin-4-yl]butanoylamino]-1-ethylurea
1-[(4-tert-butylphenyl)methyl]-3-[4-[2-[3-(cyanomethyl)-4-ethoxyphenyl]pyrimidin-4-yl]butanoylamino]-1-ethylurea (PubChem CID 90238365) has the molecular formula C32H40N6O3
and a molecular weight of 556.71 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-[4-[2-[3-(cyanomethyl)-4-ethoxyphenyl]pyrimidin-4-yl]butanoylamino]-1-ethylurea.
Molecular Properties
| Compound Name | 1-[(4-tert-butylphenyl)methyl]-3-[4-[2-[3-(cyanomethyl)-4-ethoxyphenyl]pyrimidin-4-yl]butanoylamino]-1-ethylurea |
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| PubChem CID | 90238365 |
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| Molecular Formula | C32H40N6O3 |
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| Molecular Weight | 556.71 g/mol |
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| Exact Mass | 556.32 |
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| IUPAC Name | 1-[(4-tert-butylphenyl)methyl]-3-[4-[2-[3-(cyanomethyl)-4-ethoxyphenyl]pyrimidin-4-yl]butanoylamino]-1-ethylurea |
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| SMILES | CCOc1ccc(-c2nccc(CCCC(=O)NNC(=O)N(CC)Cc3ccc(C(C)(C)C)cc3)n2)cc1CC#N |
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| InChI | InChI=1S/C32H40N6O3/c1-6-38(22-23-11-14-26(15-12-23)32(3,4)5)31(40)37-36-29(39)10-8-9-27-18-20-34-30(35-27)25-13-16-28(41-7-2)24(21-25)17-19-33/h11-16,18,20-21H,6-10,17,22H2,1-5H3,(H,36,39)(H,37,40) |
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| InChIKey | CKUFNHRNAYNNKA-UHFFFAOYSA-N |
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| XLogP | 5.49 |
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| TPSA | 120.24 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.71 |
| LogP ≤ 5 | 5.49 |
| 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 1-[(4-tert-butylphenyl)methyl]-3-[4-[2-[3-(cyanomethyl)-4-ethoxyphenyl]pyrimidin-4-yl]butanoylamino]-1-ethylurea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[4-[2-[3-(cyanomethyl)-4-ethoxyphenyl]pyrimidin-4-yl]butanoylamino]-1-ethylurea (CID 90238365) is 1-[(4-tert-butylphenyl)methyl]-3-[4-[2-[3-(cyanomethyl)-4-ethoxyphenyl]pyrimidin-4-yl]butanoylamino]-1-ethylurea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-[4-[2-[3-(cyanomethyl)-4-ethoxyphenyl]pyrimidin-4-yl]butanoylamino]-1-ethylurea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-[4-[2-[3-(cyanomethyl)-4-ethoxyphenyl]pyrimidin-4-yl]butanoylamino]-1-ethylurea is CCOc1ccc(-c2nccc(CCCC(=O)NNC(=O)N(CC)Cc3ccc(C(C)(C)C)cc3)n2)cc1CC#N.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-[4-[2-[3-(cyanomethyl)-4-ethoxyphenyl]pyrimidin-4-yl]butanoylamino]-1-ethylurea?
The InChIKey is CKUFNHRNAYNNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-6-38(22-23-11-14-26(15-12-23)32(3,4)5)31(40)37-36-29(39)10-8-9-27-18-20-34-30(35-27)25-13-16-28(41-7-2)24(21-25)17-19-33/h11-16,18,20-21H,6-10,17,22H2,1-5H3,(H,36,39)(H,37,40).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-[4-[2-[3-(cyanomethyl)-4-ethoxyphenyl]pyrimidin-4-yl]butanoylamino]-1-ethylurea?
1-[(4-tert-butylphenyl)methyl]-3-[4-[2-[3-(cyanomethyl)-4-ethoxyphenyl]pyrimidin-4-yl]butanoylamino]-1-ethylurea has a molecular weight of 556.71 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-[4-[2-[3-(cyanomethyl)-4-ethoxyphenyl]pyrimidin-4-yl]butanoylamino]-1-ethylurea is sourced from PubChem (CID 90238365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).