C176H219Cl11N54O13 — CID 157109039
1-[4-[butyl(methyl)amino]-6-methylpyrimidin-2-yl]-3-(4-chloro-3-methylphenyl)urea;1-(4-chloro-3-methylphenyl)-3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)urea;1-(4-chloro-3-methylphenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)urea;1-(4-chloro-3-methylphenyl)-3-(4-methyl-6-pyridin-4-yloxypyrimidin-2-yl)urea;hydrochloride (PubChem CID 157109039) has the molecular formula C176H219Cl11N54O13 and a molecular weight of 3689.04 g/mol. Its IUPAC name is 1-[4-[butyl(methyl)amino]-6-methylpyrimidin-2-yl]-3-(4-chloro-3-methylphenyl)urea;1-(4-chloro-3-methylphenyl)-3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)urea;1-(4-chloro-3-methylphenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)urea;1-(4-chloro-3-methylphenyl)-3-(4-methyl-6-pyridin-4-yloxypyrimidin-2-yl)urea;hydrochloride.
| Compound Name | 1-[4-[butyl(methyl)amino]-6-methylpyrimidin-2-yl]-3-(4-chloro-3-methylphenyl)urea;1-(4-chloro-3-methylphenyl)-3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)urea;1-(4-chloro-3-methylphenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)urea;1-(4-chloro-3-methylphenyl)-3-(4-methyl-6-pyridin-4-yloxypyrimidin-2-yl)urea;hydrochloride |
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| PubChem CID | 157109039 |
| Molecular Formula | C176H219Cl11N54O13 |
| Molecular Weight | 3689.04 g/mol |
| Exact Mass | 3681.47 |
| IUPAC Name | 1-[4-[butyl(methyl)amino]-6-methylpyrimidin-2-yl]-3-(4-chloro-3-methylphenyl)urea;1-(4-chloro-3-methylphenyl)-3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)urea;1-(4-chloro-3-methylphenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)urea;1-(4-chloro-3-methylphenyl)-3-(4-methyl-6-pyridin-4-yloxypyrimidin-2-yl)urea;hydrochloride |
| SMILES | CCCCN(C)c1cc(C)nc(NC(=O)Nc2ccc(Cl)c(C)c2)n1.CCN1CCCC(Nc2cc(C)nc(NC(=O)Nc3ccc(Cl)c(C)c3)n2)C1.Cc1cc(N(C)C)nc(NC(=O)Nc2ccc(Cl)c(C)c2)n1.Cc1cc(N2CCCCC2)nc(NC(=O)Nc2ccc(Cl)c(C)c2)n1.Cc1cc(N2CCN(C)CC2)nc(NC(=O)Nc2ccc(Cl)c(C)c2)n1.Cc1cc(N2CCOCC2)nc(NC(=O)Nc2ccc(Cl)c(C)c2)n1.Cc1cc(NC2CCCNC2)nc(NC(=O)Nc2ccc(Cl)c(C)c2)n1.Cc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc(Cl)c(C)c2)n1.Cc1cc(NCCCO)nc(NC(=O)Nc2ccc(Cl)c(C)c2)n1.Cc1cc(Oc2ccncc2)nc(NC(=O)Nc2ccc(Cl)c(C)c2)n1.Cl |
| InChI | InChI=1S/C20H27ClN6O.2C18H23ClN6O.C18H25ClN6O.C18H16ClN5O2.C18H22ClN5O.C18H24ClN5O.C17H20ClN5O2.C16H20ClN5O2.C15H18ClN5O.ClH/c1-4-27-9-5-6-16(12-27)23-18-11-14(3)22-19(25-18)26-20(28)24-15-7-8-17(21)13(2)10-15;1-12-10-14(4-5-15(12)19)21-18(26)23-17-20-13(2)11-16(22-17)25-8-6-24(3)7-9-25;1-11-8-13(5-6-15(11)19)23-18(26)25-17-21-12(2)9-16(24-17)22-14-4-3-7-20-10-14;1-12-10-14(6-7-15(12)19)22-18(26)24-17-21-13(2)11-16(23-17)20-8-5-9-25(3)4;1-11-9-13(3-4-15(11)19)22-18(25)24-17-21-12(2)10-16(23-17)26-14-5-7-20-8-6-14;1-12-10-14(6-7-15(12)19)21-18(25)23-17-20-13(2)11-16(22-17)24-8-4-3-5-9-24;1-5-6-9-24(4)16-11-13(3)20-17(22-16)23-18(25)21-14-7-8-15(19)12(2)10-14;1-11-9-13(3-4-14(11)18)20-17(24)22-16-19-12(2)10-15(21-16)23-5-7-25-8-6-23;1-10-8-12(4-5-13(10)17)20-16(24)22-15-19-11(2)9-14(21-15)18-6-3-7-23;1-9-7-11(5-6-12(9)16)18-15(22)20-14-17-10(2)8-13(19-14)21(3)4;/h7-8,10-11,16H,4-6,9,12H2,1-3H3,(H3,22,23,24,25,26,28);4-5,10-11H,6-9H2,1-3H3,(H2,20,21,22,23,26);5-6,8-9,14,20H,3-4,7,10H2,1-2H3,(H3,21,22,23,24,25,26);6-7,10-11H,5,8-9H2,1-4H3,(H3,20,21,22,23,24,26);3-10H,1-2H3,(H2,21,22,23,24,25);6-7,10-11H,3-5,8-9H2,1-2H3,(H2,20,21,22,23,25);7-8,10-11H,5-6,9H2,1-4H3,(H2,20,21,22,23,25);3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22,24);4-5,8-9,23H,3,6-7H2,1-2H3,(H3,18,19,20,21,22,24);5-8H,1-4H3,(H2,17,18,19,20,22);1H |
| InChIKey | KDZFOWJKHUZLBF-UHFFFAOYSA-N |
| XLogP | 38.62 |
| TPSA | 806.75 Ų |
| H-Bond Donors | 26 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 254 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3689.04 |
| LogP ≤ 5 | 38.62 |
| H-Bond Donors ≤ 5 | 26 |
| H-Bond Acceptors ≤ 10 | 47 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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