70207819 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 55 56 57 58 59 60 61 62 63 64 65 66 8 8 8 7 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 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 14 14 14 15 15 15 16 16 17 17 17 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 26 27 27 27 28 28 29 29 30 30 31 32 33 33 12 13 23 28 9 10 12 12 13 17 20 21 22 18 19 18 24 53 14 15 34 11 16 13 19 35 36 37 38 39 40 18 41 25 42 43 44 23 45 46 26 47 48 27 49 50 51 52 29 30 33 54 55 56 57 58 59 60 31 32 31 61 32 62 63 64 65 66 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 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 55 56 57 58 59 60 61 62 63 64 65 66 15.0621 13.3301 6.3282 13.3301 14.1961 3.732 10.664 9.8 13.3301 12.4641 12.4641 14.1961 13.3301 14.1961 12.4641 11.5701 15.0621 10.664 11.5701 4.5961 2.8641 3.7359 5.4641 8.932 15.0621 2 2.8718 7.1961 8.9282 8.0679 8.0602 7.2 15.9282 12.7931 14.5061 14.733 13.8861 12.7741 11.9271 12.1541 11.5773 15.6727 15.2742 11.5773 4.1958 4.9928 2.4637 3.2608 4.346 3.9502 5.8644 5.0674 9.8023 14.5252 2.3121 1.4643 1.6879 3.1839 2.3361 2.5597 9.4639 8.0703 8.0578 6.6642 15.9282 16.4651 1 -2 -0.9625 1 -0.5 -0.4525 -0.5208 1.0241 2 0.5 -0.5 0.5 -1 2.5 2.5 1.0347 -1 0.5208 -1.0347 -0.9558 -0.9491 0.5475 -0.4591 0.5275 -2 -0.4458 1.0508 -0.4658 -0.4725 1.0308 -0.9692 0.5342 -2.5 1.69 1.9631 2.81 3.0369 3.0369 2.81 1.9631 1.6546 -1.1077 -0.4174 -1.6546 -1.4292 -1.4323 -1.4225 -1.4256 0.4375 1.1293 0.0143 0.0173 1.6442 -2.31 0.0899 -0.1337 -0.9815 1.5866 1.3629 0.5151 -0.7846 1.6508 -1.5892 0.8462 -3.12 -2.19 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 7 10 10 11 11 16 24 24 28 28 29 30 10 12 12 13 18 19 11 16 13 19 18 29 30 31 32 31 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 660 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0000000000000000000000000000000000000003C5880000000000000B1C000001E00100000000C2CE19A063FF693C81400A8023777740082882935222009D8213E6CD88E267AC4FDDB873DA8ECD733D8E9E7B841000C00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-allyl-7-[4-[2-(diethylamino)ethoxy]anilino]-1-isopropyl-pyrido[4,3-d]pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[4-[2-(diethylamino)ethoxy]anilino]-1-propan-2-yl-3-prop-2-enylpyrido[4,3-d]pyrimidine-2,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[4-[2-(diethylamino)ethoxy]anilino]-1-propan-2-yl-3-prop-2-enylpyrido[4,3-d]pyrimidine-2,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[4-[2-(diethylamino)ethoxy]anilino]-1-propan-2-yl-3-prop-2-enylpyrido[4,3-d]pyrimidine-2,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[[4-[2-(diethylamino)ethoxy]phenyl]amino]-1-propan-2-yl-3-prop-2-enyl-pyrido[4,3-d]pyrimidine-2,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-allyl-7-[4-[2-(diethylamino)ethoxy]anilino]-1-isopropyl-pyrido[4,3-d]pyrimidine-2,4-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H33N5O3/c1-6-13-29-24(31)21-17-26-23(16-22(21)30(18(4)5)25(29)32)27-19-9-11-20(12-10-19)33-15-14-28(7-2)8-3/h6,9-12,16-18H,1,7-8,13-15H2,2-5H3,(H,26,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IXYQIAQWDBPNPJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.25833993 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H33N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CCOC1=CC=C(C=C1)NC2=NC=C3C(=C2)N(C(=O)N(C3=O)CC=C)C(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CCOC1=CC=C(C=C1)NC2=NC=C3C(=C2)N(C(=O)N(C3=O)CC=C)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 78 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.25833993 33 0 0 0 0 0 0 0 1 -1