C125H164N24O19S4 — CID 159541451
6-(cyclohexylamino)-N-[4-(2-hydroxyethyl)phenyl]pyrimidine-4-carboxamide;6-(cyclohexylamino)-N-(4-hydroxyphenyl)pyrimidine-4-carboxamide;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(3,4-dihydroxybutylsulfonyl)phenyl]pyrimidine-4-carboxamide;4-[2-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide;4-[2-[6-[cyclohexyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide;4-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide (PubChem CID 159541451) has the molecular formula C125H164N24O19S4 and a molecular weight of 2435.10 g/mol. Its IUPAC name is 6-(cyclohexylamino)-N-[4-(2-hydroxyethyl)phenyl]pyrimidine-4-carboxamide;6-(cyclohexylamino)-N-(4-hydroxyphenyl)pyrimidine-4-carboxamide;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(3,4-dihydroxybutylsulfonyl)phenyl]pyrimidine-4-carboxamide;4-[2-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide;4-[2-[6-[cyclohexyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide;4-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide.
| Compound Name | 6-(cyclohexylamino)-N-[4-(2-hydroxyethyl)phenyl]pyrimidine-4-carboxamide;6-(cyclohexylamino)-N-(4-hydroxyphenyl)pyrimidine-4-carboxamide;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(3,4-dihydroxybutylsulfonyl)phenyl]pyrimidine-4-carboxamide;4-[2-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide;4-[2-[6-[cyclohexyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide;4-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide |
|---|---|
| PubChem CID | 159541451 |
| Molecular Formula | C125H164N24O19S4 |
| Molecular Weight | 2435.10 g/mol |
| Exact Mass | 2433.15 |
| IUPAC Name | 6-(cyclohexylamino)-N-[4-(2-hydroxyethyl)phenyl]pyrimidine-4-carboxamide;6-(cyclohexylamino)-N-(4-hydroxyphenyl)pyrimidine-4-carboxamide;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(3,4-dihydroxybutylsulfonyl)phenyl]pyrimidine-4-carboxamide;4-[2-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide;4-[2-[6-[cyclohexyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide;4-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylbenzenesulfonamide |
| SMILES | CCCN(CC1CC1)c1cc(C(=O)Cc2ccc(S(N)(=O)=O)cc2C)ncn1.CCCN(c1cc(C(=O)Cc2ccc(S(N)(=O)=O)cc2C)ncn1)C1CCCCC1.COCCN(c1cc(C(=O)Cc2ccc(S(N)(=O)=O)cc2C)ncn1)C1CCCCC1.O=C(Nc1ccc(CCO)cc1)c1cc(NC2CCCCC2)ncn1.O=C(Nc1ccc(O)cc1)c1cc(NC2CCCCC2)ncn1.O=C(Nc1ccc(S(=O)(=O)CCC(O)CO)cc1)c1cc(N(CC2CC2)C2CCCCC2)ncn1 |
| InChI | InChI=1S/C25H34N4O5S.C22H30N4O4S.C22H30N4O3S.C20H26N4O3S.C19H24N4O2.C17H20N4O2/c30-16-21(31)12-13-35(33,34)22-10-8-19(9-11-22)28-25(32)23-14-24(27-17-26-23)29(15-18-6-7-18)20-4-2-1-3-5-20;1-16-12-19(31(23,28)29)9-8-17(16)13-21(27)20-14-22(25-15-24-20)26(10-11-30-2)18-6-4-3-5-7-18;1-3-11-26(18-7-5-4-6-8-18)22-14-20(24-15-25-22)21(27)13-17-9-10-19(12-16(17)2)30(23,28)29;1-3-8-24(12-15-4-5-15)20-11-18(22-13-23-20)19(25)10-16-6-7-17(9-14(16)2)28(21,26)27;24-11-10-14-6-8-16(9-7-14)23-19(25)17-12-18(21-13-20-17)22-15-4-2-1-3-5-15;22-14-8-6-13(7-9-14)21-17(23)15-10-16(19-11-18-15)20-12-4-2-1-3-5-12/h8-11,14,17-18,20-21,30-31H,1-7,12-13,15-16H2,(H,28,32);8-9,12,14-15,18H,3-7,10-11,13H2,1-2H3,(H2,23,28,29);9-10,12,14-15,18H,3-8,11,13H2,1-2H3,(H2,23,28,29);6-7,9,11,13,15H,3-5,8,10,12H2,1-2H3,(H2,21,26,27);6-9,12-13,15,24H,1-5,10-11H2,(H,23,25)(H,20,21,22);6-12,22H,1-5H2,(H,21,23)(H,18,19,20) |
| InChIKey | MEGMNOLZCHRACG-UHFFFAOYSA-N |
| XLogP | 17.52 |
| TPSA | 634.98 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 172 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2435.10 |
| LogP ≤ 5 | 17.52 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': 'hydroquinone', 'substructure': 'N/A'} |
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