19821728 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 8 7 7 7 7 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 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 11 11 11 11 12 12 12 13 14 14 14 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 26 27 27 27 28 28 29 29 30 30 31 31 33 35 35 35 34 13 14 44 13 15 15 24 20 34 56 9 32 34 35 60 10 32 10 61 12 15 36 37 16 38 39 17 18 40 41 27 42 43 20 24 22 23 21 25 26 45 46 28 29 25 47 26 48 49 50 51 52 53 54 30 32 31 55 33 57 33 58 59 62 63 64 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 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 5.4641 7.1962 8.9282 9.7942 7.1962 5.5116 6.3301 4.7026 6.1808 5.6808 10.6603 11.5263 8.0622 7.1962 9.7942 12.3923 8.0622 6.3301 4.5981 7.1962 3.732 5.4641 6.3301 8.9282 4.5981 5.4641 13.2583 3.732 2.866 2.866 2 4.5981 2 6.3301 5.4641 10.2617 11.0588 11.9248 11.1278 7.4082 7.8067 11.9938 12.7908 6.6592 6.5856 6.9841 5.4641 6.8671 8.9282 4.0611 5.4641 13.5683 13.7953 12.9483 2.866 7.7331 2.866 1.4631 1.4631 6.8671 6.7974 5.7741 4.9272 5.1541 3.3512 0.3512 0.3512 1.8512 3.3512 -3.742 4.8512 -5.1433 -4.4852 -5.3512 0.3512 0.8512 0.8512 -0.6488 0.8512 0.3512 1.8512 -1.1488 -2.1488 2.3512 -2.6488 -0.6488 -2.1488 2.3512 -1.1488 -2.6488 0.8512 -3.6488 -2.1488 -4.1488 -2.6488 -4.1488 -3.6488 3.8512 5.3512 -0.1237 -0.1237 1.3262 1.3262 -1.2314 -0.5411 -0.1237 -0.1237 0.6612 2.4589 1.7686 -0.0288 -2.4588 2.9712 -0.8388 -3.2688 0.3143 1.1612 1.3882 -1.5288 3.6612 -4.7688 -2.3388 -3.9588 5.1612 -4.4204 5.8882 5.6612 4.8143 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 6 8 8 9 13 17 18 18 19 19 21 21 22 23 28 29 30 31 13 15 15 24 9 32 10 32 10 17 24 22 23 25 26 28 29 25 26 30 31 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 630 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BE0000000000000000000000000000001600000003C608000000000000001F400001E00180000000C00C11B043FB096CA1000AA023267740082802B3100A01DF8A03844988828A2C0D951842408688602C888271080C00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidin-5-yl]methyl]-3-methyl-urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]-5-pyrimidinyl]methyl]-3-methylurea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[2-butyl-4-[[4-[2-(2<I>H</I>-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidin-5-yl]methyl]-3-methylurea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidin-5-yl]methyl]-3-methylurea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[2-butyl-4-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidin-5-yl]methyl]-3-methyl-urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]amino]pyrimidin-5-yl]methyl]-3-methyl-urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H29N9O/c1-3-4-9-22-27-15-19(16-29-25(35)26-2)23(30-22)28-14-17-10-12-18(13-11-17)20-7-5-6-8-21(20)24-31-33-34-32-24/h5-8,10-13,15H,3-4,9,14,16H2,1-2H3,(H2,26,29,35)(H,27,28,30)(H,31,32,33,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NTYCOKUPILSIIR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 471.24950658 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H29N9O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 471.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=NC=C(C(=N1)NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CNC(=O)NC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=NC=C(C(=N1)NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CNC(=O)NC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 133 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 471.24950658 35 0 0 0 0 0 0 0 1 -1