5-[(3-chloro-2-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;5-[(2-methyl-4-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;6-(4-phenylcyclohexyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidine-2,4-dione
C68H69ClF3N9O6 — CID 158784211
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[(3-chloro-2-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;5-[(2-methyl-4-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;6-(4-phenylcyclohexyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidine-2,4-dione
SMILESCc1cc(Cc2c(C3CCC(c4ccccc4)CC3)[nH]c(=O)[nH]c2=O)ccn1.O=c1[nH]c(C2CCC(c3ccccc3)CC2)c(Cc2cccc(C(F)(F)F)n2)c(=O)[nH]1.O=c1[nH]c(C2CCC(c3ccccc3)CC2)c(Cc2ncccc2Cl)c(=O)[nH]1
InChIInChI=1S/C23H22F3N3O2.C23H25N3O2.C22H22ClN3O2/c24-23(25,26)19-8-4-7-17(27-19)13-18-20(28-22(31)29-21(18)30)16-11-9-15(10-12-16)14-5-2-1-3-6-14;1-15-13-16(11-12-24-15)14-20-21(25-23(28)26-22(20)27)19-9-7-18(8-10-19)17-5-3-2-4-6-17;23-18-7-4-12-24-19(18)13-17-20(25-22(28)26-21(17)27)16-10-8-15(9-11-16)14-5-2-1-3-6-14/h1-8,15-16H,9-13H2,(H2,28,29,30,31);2-6,11-13,18-19H,7-10,14H2,1H3,(H2,25,26,27,28);1-7,12,15-16H,8-11,13H2,(H2,25,26,27,28)
InChIKeyIRLTXEFXIMUGGQ-UHFFFAOYSA-N
MW1200.80 g/mol
LogP12.45
Rot. Bonds12
About 5-[(3-chloro-2-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;5-[(2-methyl-4-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;6-(4-phenylcyclohexyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidine-2,4-dione
5-[(3-chloro-2-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;5-[(2-methyl-4-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;6-(4-phenylcyclohexyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 158784211) has the molecular formula C68H69ClF3N9O6 and a molecular weight of 1200.80 g/mol. Its IUPAC name is 5-[(3-chloro-2-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;5-[(2-methyl-4-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;6-(4-phenylcyclohexyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidine-2,4-dione.
Molecular Properties
| Compound Name | 5-[(3-chloro-2-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;5-[(2-methyl-4-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;6-(4-phenylcyclohexyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidine-2,4-dione |
|---|---|
| PubChem CID | 158784211 |
| Molecular Formula | C68H69ClF3N9O6 |
| Molecular Weight | 1200.80 g/mol |
| Exact Mass | 1199.50 |
| IUPAC Name | 5-[(3-chloro-2-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;5-[(2-methyl-4-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;6-(4-phenylcyclohexyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidine-2,4-dione |
| SMILES | Cc1cc(Cc2c(C3CCC(c4ccccc4)CC3)[nH]c(=O)[nH]c2=O)ccn1.O=c1[nH]c(C2CCC(c3ccccc3)CC2)c(Cc2cccc(C(F)(F)F)n2)c(=O)[nH]1.O=c1[nH]c(C2CCC(c3ccccc3)CC2)c(Cc2ncccc2Cl)c(=O)[nH]1 |
| InChI | InChI=1S/C23H22F3N3O2.C23H25N3O2.C22H22ClN3O2/c24-23(25,26)19-8-4-7-17(27-19)13-18-20(28-22(31)29-21(18)30)16-11-9-15(10-12-16)14-5-2-1-3-6-14;1-15-13-16(11-12-24-15)14-20-21(25-23(28)26-22(20)27)19-9-7-18(8-10-19)17-5-3-2-4-6-17;23-18-7-4-12-24-19(18)13-17-20(25-22(28)26-21(17)27)16-10-8-15(9-11-16)14-5-2-1-3-6-14/h1-8,15-16H,9-13H2,(H2,28,29,30,31);2-6,11-13,18-19H,7-10,14H2,1H3,(H2,25,26,27,28);1-7,12,15-16H,8-11,13H2,(H2,25,26,27,28) |
| InChIKey | IRLTXEFXIMUGGQ-UHFFFAOYSA-N |
| XLogP | 12.45 |
| TPSA | 235.83 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 87 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1200.80 |
| LogP ≤ 5 | 12.45 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 5-[(3-chloro-2-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;5-[(2-methyl-4-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;6-(4-phenylcyclohexyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(3-chloro-2-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;5-[(2-methyl-4-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;6-(4-phenylcyclohexyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidine-2,4-dione (CID 158784211) is 5-[(3-chloro-2-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;5-[(2-methyl-4-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;6-(4-phenylcyclohexyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3-chloro-2-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;5-[(2-methyl-4-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;6-(4-phenylcyclohexyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(3-chloro-2-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;5-[(2-methyl-4-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;6-(4-phenylcyclohexyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidine-2,4-dione is Cc1cc(Cc2c(C3CCC(c4ccccc4)CC3)[nH]c(=O)[nH]c2=O)ccn1.O=c1[nH]c(C2CCC(c3ccccc3)CC2)c(Cc2cccc(C(F)(F)F)n2)c(=O)[nH]1.O=c1[nH]c(C2CCC(c3ccccc3)CC2)c(Cc2ncccc2Cl)c(=O)[nH]1.
What is the InChIKey of 5-[(3-chloro-2-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;5-[(2-methyl-4-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;6-(4-phenylcyclohexyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is IRLTXEFXIMUGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2.C23H25N3O2.C22H22ClN3O2/c24-23(25,26)19-8-4-7-17(27-19)13-18-20(28-22(31)29-21(18)30)16-11-9-15(10-12-16)14-5-2-1-3-6-14;1-15-13-16(11-12-24-15)14-20-21(25-23(28)26-22(20)27)19-9-7-18(8-10-19)17-5-3-2-4-6-17;23-18-7-4-12-24-19(18)13-17-20(25-22(28)26-21(17)27)16-10-8-15(9-11-16)14-5-2-1-3-6-14/h1-8,15-16H,9-13H2,(H2,28,29,30,31);2-6,11-13,18-19H,7-10,14H2,1H3,(H2,25,26,27,28);1-7,12,15-16H,8-11,13H2,(H2,25,26,27,28).
What are the key properties of 5-[(3-chloro-2-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;5-[(2-methyl-4-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;6-(4-phenylcyclohexyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidine-2,4-dione?
5-[(3-chloro-2-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;5-[(2-methyl-4-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;6-(4-phenylcyclohexyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 1200.80 g/mol, XLogP of 12.45, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;5-[(2-methyl-4-pyridinyl)methyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione;6-(4-phenylcyclohexyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 158784211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158784211 — identifiers, structure, computed properties (public domain)
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