About 4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-[(3R)-3-methyl-4-(4-pyrrolidin-1-ylcyclohexyl)butan-2-yl]pyrimidine
4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-[(3R)-3-methyl-4-(4-pyrrolidin-1-ylcyclohexyl)butan-2-yl]pyrimidine (PubChem CID 126559911) has the molecular formula C27H41N5
and a molecular weight of 435.66 g/mol. Its IUPAC name is 4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-[(3R)-3-methyl-4-(4-pyrrolidin-1-ylcyclohexyl)butan-2-yl]pyrimidine.
Molecular Properties
| Compound Name | 4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-[(3R)-3-methyl-4-(4-pyrrolidin-1-ylcyclohexyl)butan-2-yl]pyrimidine |
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| PubChem CID | 126559911 |
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| Molecular Formula | C27H41N5 |
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| Molecular Weight | 435.66 g/mol |
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| Exact Mass | 435.34 |
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| IUPAC Name | 4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-[(3R)-3-methyl-4-(4-pyrrolidin-1-ylcyclohexyl)butan-2-yl]pyrimidine |
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| SMILES | CC(c1nccc(-c2cnn(C)c2CC2CC2)n1)[C@H](C)CC1CCC(N2CCCC2)CC1 |
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| InChI | InChI=1S/C27H41N5/c1-19(16-21-8-10-23(11-9-21)32-14-4-5-15-32)20(2)27-28-13-12-25(30-27)24-18-29-31(3)26(24)17-22-6-7-22/h12-13,18-23H,4-11,14-17H2,1-3H3/t19-,20?,21?,23?/m1/s1 |
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| InChIKey | UYZYBTGKENTOCN-VAXMDRLHSA-N |
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| XLogP | 5.61 |
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| TPSA | 46.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 435.66 |
| LogP ≤ 5 | 5.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-[(3R)-3-methyl-4-(4-pyrrolidin-1-ylcyclohexyl)butan-2-yl]pyrimidine?
The IUPAC name of 4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-[(3R)-3-methyl-4-(4-pyrrolidin-1-ylcyclohexyl)butan-2-yl]pyrimidine (CID 126559911) is 4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-[(3R)-3-methyl-4-(4-pyrrolidin-1-ylcyclohexyl)butan-2-yl]pyrimidine.
What is the SMILES notation for 4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-[(3R)-3-methyl-4-(4-pyrrolidin-1-ylcyclohexyl)butan-2-yl]pyrimidine?
The canonical SMILES for 4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-[(3R)-3-methyl-4-(4-pyrrolidin-1-ylcyclohexyl)butan-2-yl]pyrimidine is CC(c1nccc(-c2cnn(C)c2CC2CC2)n1)[C@H](C)CC1CCC(N2CCCC2)CC1.
What is the InChIKey of 4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-[(3R)-3-methyl-4-(4-pyrrolidin-1-ylcyclohexyl)butan-2-yl]pyrimidine?
The InChIKey is UYZYBTGKENTOCN-VAXMDRLHSA-N. The full InChI is InChI=1S/C27H41N5/c1-19(16-21-8-10-23(11-9-21)32-14-4-5-15-32)20(2)27-28-13-12-25(30-27)24-18-29-31(3)26(24)17-22-6-7-22/h12-13,18-23H,4-11,14-17H2,1-3H3/t19-,20?,21?,23?/m1/s1.
What are the key properties of 4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-[(3R)-3-methyl-4-(4-pyrrolidin-1-ylcyclohexyl)butan-2-yl]pyrimidine?
4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-[(3R)-3-methyl-4-(4-pyrrolidin-1-ylcyclohexyl)butan-2-yl]pyrimidine has a molecular weight of 435.66 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-[(3R)-3-methyl-4-(4-pyrrolidin-1-ylcyclohexyl)butan-2-yl]pyrimidine is sourced from PubChem (CID 126559911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).