46903638 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 8 8 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 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 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 22 22 23 24 24 27 27 27 28 28 29 29 30 30 31 31 32 32 33 21 26 27 26 9 10 42 11 20 21 21 25 25 26 52 9 11 34 35 36 37 12 38 39 40 41 13 15 14 16 17 19 18 43 22 44 18 45 46 23 47 24 48 23 49 50 25 51 28 53 54 29 30 31 55 32 56 33 57 33 58 59 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 8.9282 4.5981 6.3301 9.7942 8.0622 7.1962 5.4641 8.9282 9.7942 10.6603 8.9282 10.6603 11.5263 11.5263 9.7942 12.4202 10.6603 9.7942 12.4202 7.1962 8.0622 13.3263 13.3263 6.3301 6.3301 5.4641 4.5981 3.732 2.866 3.732 2 2.866 2 8.7162 8.3176 10.0063 10.4048 10.8723 11.2708 9.1403 9.5388 9.2573 9.2573 12.4131 10.6603 9.2573 12.4131 7.1962 13.862 13.862 5.7932 4.9272 4.8101 5.2087 2.866 4.269 1.4631 2.866 1.4631 -1.7673 -3.2673 -3.2673 2.7327 -0.2673 -1.7673 -1.7673 1.2327 1.7327 3.2327 0.2327 4.2327 4.7327 5.7327 4.7327 4.198 6.2327 5.7327 6.2673 0.2327 -1.2673 4.7118 5.7535 -0.2673 -1.2673 -2.7673 -4.2673 -4.7673 -4.2673 -5.7673 -4.7673 -6.2673 -5.7673 1.8153 1.125 1.1501 1.8403 2.6501 3.3403 -0.3499 0.3403 3.0427 4.4227 3.578 6.8527 6.0427 6.8873 0.8527 4.3998 6.0656 0.0427 -1.4573 -4.8499 -4.1597 -3.6473 -6.0773 -4.4573 -6.8873 -6.0773 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 12 12 13 13 14 14 15 16 17 19 20 22 24 28 28 29 30 31 32 20 21 21 25 13 15 14 16 17 19 18 22 18 23 24 23 25 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 716 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000000000000003060C1000000000000C15400001E00100000000C00E198063108C3C00400A80222667C00820001200200098880180C9988262280F1198C300864D60388A80790C0E00E80000200001000000000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl N-[1-[3-(1-naphthylmethylamino)propyl]-2-oxo-pyrimidin-4-yl]carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[3-(1-naphthalenylmethylamino)propyl]-2-oxo-4-pyrimidinyl]carbamic acid (phenylmethyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl <I>N</I>-[1-[3-(naphthalen-1-ylmethylamino)propyl]-2-oxopyrimidin-4-yl]carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl N-[1-[3-(naphthalen-1-ylmethylamino)propyl]-2-oxopyrimidin-4-yl]carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (phenylmethyl) N-[1-[3-(naphthalen-1-ylmethylamino)propyl]-2-oxidanylidene-pyrimidin-4-yl]carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-keto-1-[3-(1-naphthylmethylamino)propyl]pyrimidin-4-yl]carbamic acid benzyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H26N4O3/c31-25-28-24(29-26(32)33-19-20-8-2-1-3-9-20)14-17-30(25)16-7-15-27-18-22-12-6-11-21-10-4-5-13-23(21)22/h1-6,8-14,17,27H,7,15-16,18-19H2,(H,28,29,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VLQXMDXJYOSLIH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.20049070 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H26N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)COC(=O)NC2=NC(=O)N(C=C2)CCCNCC3=CC=CC4=CC=CC=C43 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)COC(=O)NC2=NC(=O)N(C=C2)CCCNCC3=CC=CC4=CC=CC=C43 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.20049070 33 0 0 0 0 0 0 0 1 -1