C147H186Cl3F10N45O16 — CID 160817650
1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea (PubChem CID 160817650) has the molecular formula C147H186Cl3F10N45O16 and a molecular weight of 3135.74 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea.
| Compound Name | 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea |
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| PubChem CID | 160817650 |
| Molecular Formula | C147H186Cl3F10N45O16 |
| Molecular Weight | 3135.74 g/mol |
| Exact Mass | 3132.40 |
| IUPAC Name | 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea |
| SMILES | CC(C)c1cc(NO)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.CC(F)(F)Oc1ccc(NC(=O)Nc2nc(NO)cc(C3CC3)n2)cc1.CN(C)CCCNc1cc(C2CC2)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.CNCCCNc1cc(C(C)C)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.CNCCCNc1cc(C2CC2)nc(NC(=O)Nc2ccc(C)c(Cl)c2)n1.CNCCCNc1cc(C2CC2)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.Cc1ccc(NC(=O)Nc2nc(NCCCN(C)C)cc(C3CC3)n2)cc1Cl.Cc1ccc(NC(=O)Nc2nc(NO)cc(C3CC3)n2)cc1Cl |
| InChI | InChI=1S/C21H28F2N6O2.C20H27ClN6O.C20H26F2N6O2.C20H28F2N6O2.C19H25ClN6O.C16H17F2N5O3.C16H19F2N5O3.C15H16ClN5O2/c1-21(22,23)31-16-9-7-15(8-10-16)25-20(30)28-19-26-17(14-5-6-14)13-18(27-19)24-11-4-12-29(2)3;1-13-5-8-15(11-16(13)21)23-20(28)26-19-24-17(14-6-7-14)12-18(25-19)22-9-4-10-27(2)3;1-20(21,22)30-15-8-6-14(7-9-15)25-19(29)28-18-26-16(13-4-5-13)12-17(27-18)24-11-3-10-23-2;1-13(2)16-12-17(24-11-5-10-23-4)27-18(26-16)28-19(29)25-14-6-8-15(9-7-14)30-20(3,21)22;1-12-4-7-14(10-15(12)20)23-19(27)26-18-24-16(13-5-6-13)11-17(25-18)22-9-3-8-21-2;1-16(17,18)26-11-6-4-10(5-7-11)19-15(24)22-14-20-12(9-2-3-9)8-13(21-14)23-25;1-9(2)12-8-13(23-25)21-14(20-12)22-15(24)19-10-4-6-11(7-5-10)26-16(3,17)18;1-8-2-5-10(6-11(8)16)17-15(22)20-14-18-12(9-3-4-9)7-13(19-14)21-23/h7-10,13-14H,4-6,11-12H2,1-3H3,(H3,24,25,26,27,28,30);5,8,11-12,14H,4,6-7,9-10H2,1-3H3,(H3,22,23,24,25,26,28);6-9,12-13,23H,3-5,10-11H2,1-2H3,(H3,24,25,26,27,28,29);6-9,12-13,23H,5,10-11H2,1-4H3,(H3,24,25,26,27,28,29);4,7,10-11,13,21H,3,5-6,8-9H2,1-2H3,(H3,22,23,24,25,26,27);4-9,25H,2-3H2,1H3,(H3,19,20,21,22,23,24);4-9,25H,1-3H3,(H3,19,20,21,22,23,24);2,5-7,9,23H,3-4H2,1H3,(H3,17,18,19,20,21,22) |
| InChIKey | SFCOORHVYSETIO-UHFFFAOYSA-N |
| XLogP | 32.51 |
| TPSA | 780.93 Ų |
| H-Bond Donors | 30 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 62 |
| Heavy Atoms | 221 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3135.74 |
| LogP ≤ 5 | 32.51 |
| H-Bond Donors ≤ 5 | 30 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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