60167836 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 23 24 25 25 26 26 26 27 27 28 29 29 30 8 50 9 12 34 11 12 11 24 28 30 7 8 14 11 15 16 31 10 32 33 18 19 13 24 26 20 35 21 36 37 38 39 22 23 25 22 40 23 41 21 42 45 43 44 46 27 28 47 48 49 29 51 52 30 53 54 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 8 1 6 16 31 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 10.6603 8.0622 9.7942 10.6603 2.866 11.5263 11.5263 10.6603 7.1962 6.3301 10.6603 8.9282 8.9282 12.3923 12.3923 9.7942 4.5981 6.3301 5.4641 13.2583 13.2583 5.4641 4.5981 9.7942 3.732 8.0622 2.866 3.732 2 2 11.1972 7.5947 6.7976 8.0622 12.3923 12.3923 10.1042 9.2573 9.4842 6.8671 5.4641 13.7953 5.4641 4.0611 13.7953 9.7942 8.3722 7.5252 7.7522 10.1233 2.866 4.269 1.4631 1.4631 -2 0.5 0.5 2 -2.5 -0.5 0.5 -1 1 0.5 1 1 2 -1 1 -0.5 -0.5 -0.5 1 -0.5 0.5 -1 0.5 2.5 -1 2.5 -0.5 -2 -1 -2 -1.31 1.475 1.475 -0.12 -1.62 1.62 0.0369 -0.19 -1.0369 -0.81 1.62 -0.81 -1.62 0.81 0.81 3.12 3.0369 2.81 1.9631 -2.31 0.12 -2.31 -0.69 -2.31 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 6 7 8 10 10 12 13 14 15 17 17 18 19 20 25 25 27 29 11 12 11 24 28 30 7 14 15 1 18 19 13 24 20 21 22 23 22 23 21 27 28 29 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 509 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000000000000003C788100000000000001F400001E00100800000C14E19B063FB096C81200A002326764008280293102A009D8A0386C98883EE2C0D9D18474086CC003C8D827B0C0E00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[5-methyl-4-[[4-(3-pyridyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[5-methyl-4-[[4-(3-pyridinyl)phenyl]methylamino]-2-pyrimidinyl]phenyl]ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[5-methyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrimidin-2-yl]phenyl]ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[5-methyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrimidin-2-yl]phenyl]ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[5-methyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrimidin-2-yl]phenyl]ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[5-methyl-4-[[4-(3-pyridyl)benzyl]amino]pyrimidin-2-yl]phenyl]ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H24N4O/c1-17-14-27-25(23-8-4-3-7-22(23)18(2)30)29-24(17)28-15-19-9-11-20(12-10-19)21-6-5-13-26-16-21/h3-14,16,18,30H,15H2,1-2H3,(H,27,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QLBWMPQPUPKMIH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.19501140 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H24N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=CN=CC=C3)C4=CC=CC=C4C(C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=CN=CC=C3)C4=CC=CC=C4C(C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.19501140 30 1 0 1 0 0 0 0 1 -1