C97H108Cl2F6N18O2 — CID 159636012
4-(4-chlorophenyl)-6-(cyclobutylmethyl)pyrimidin-2-amine;4-(4-chlorophenyl)-6-(cyclopentylmethyl)pyrimidin-2-amine;4-(cyclobutylmethyl)-6-(4-methoxyphenyl)pyrimidin-2-amine;4-(cyclobutylmethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-(cyclopentylmethyl)-6-(4-methoxyphenyl)pyrimidin-2-amine;4-(cyclopentylmethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 159636012) has the molecular formula C97H108Cl2F6N18O2 and a molecular weight of 1742.95 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-(cyclobutylmethyl)pyrimidin-2-amine;4-(4-chlorophenyl)-6-(cyclopentylmethyl)pyrimidin-2-amine;4-(cyclobutylmethyl)-6-(4-methoxyphenyl)pyrimidin-2-amine;4-(cyclobutylmethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-(cyclopentylmethyl)-6-(4-methoxyphenyl)pyrimidin-2-amine;4-(cyclopentylmethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.
| Compound Name | 4-(4-chlorophenyl)-6-(cyclobutylmethyl)pyrimidin-2-amine;4-(4-chlorophenyl)-6-(cyclopentylmethyl)pyrimidin-2-amine;4-(cyclobutylmethyl)-6-(4-methoxyphenyl)pyrimidin-2-amine;4-(cyclobutylmethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-(cyclopentylmethyl)-6-(4-methoxyphenyl)pyrimidin-2-amine;4-(cyclopentylmethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine |
|---|---|
| PubChem CID | 159636012 |
| Molecular Formula | C97H108Cl2F6N18O2 |
| Molecular Weight | 1742.95 g/mol |
| Exact Mass | 1740.82 |
| IUPAC Name | 4-(4-chlorophenyl)-6-(cyclobutylmethyl)pyrimidin-2-amine;4-(4-chlorophenyl)-6-(cyclopentylmethyl)pyrimidin-2-amine;4-(cyclobutylmethyl)-6-(4-methoxyphenyl)pyrimidin-2-amine;4-(cyclobutylmethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-(cyclopentylmethyl)-6-(4-methoxyphenyl)pyrimidin-2-amine;4-(cyclopentylmethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine |
| SMILES | COc1ccc(-c2cc(CC3CCC3)nc(N)n2)cc1.COc1ccc(-c2cc(CC3CCCC3)nc(N)n2)cc1.Nc1nc(CC2CCC2)cc(-c2ccc(Cl)cc2)n1.Nc1nc(CC2CCC2)cc(-c2cccc(C(F)(F)F)c2)n1.Nc1nc(CC2CCCC2)cc(-c2ccc(Cl)cc2)n1.Nc1nc(CC2CCCC2)cc(-c2cccc(C(F)(F)F)c2)n1 |
| InChI | InChI=1S/C17H18F3N3.C17H21N3O.C16H18ClN3.C16H16F3N3.C16H19N3O.C15H16ClN3/c18-17(19,20)13-7-3-6-12(9-13)15-10-14(22-16(21)23-15)8-11-4-1-2-5-11;1-21-15-8-6-13(7-9-15)16-11-14(19-17(18)20-16)10-12-4-2-3-5-12;17-13-7-5-12(6-8-13)15-10-14(19-16(18)20-15)9-11-3-1-2-4-11;17-16(18,19)12-6-2-5-11(8-12)14-9-13(21-15(20)22-14)7-10-3-1-4-10;1-20-14-7-5-12(6-8-14)15-10-13(18-16(17)19-15)9-11-3-2-4-11;16-12-6-4-11(5-7-12)14-9-13(18-15(17)19-14)8-10-2-1-3-10/h3,6-7,9-11H,1-2,4-5,8H2,(H2,21,22,23);6-9,11-12H,2-5,10H2,1H3,(H2,18,19,20);5-8,10-11H,1-4,9H2,(H2,18,19,20);2,5-6,8-10H,1,3-4,7H2,(H2,20,21,22);5-8,10-11H,2-4,9H2,1H3,(H2,17,18,19);4-7,9-10H,1-3,8H2,(H2,17,18,19) |
| InChIKey | MPTGADISLZUWFH-UHFFFAOYSA-N |
| XLogP | 22.94 |
| TPSA | 329.26 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 125 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1742.95 |
| LogP ≤ 5 | 22.94 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 20 |