57385251 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 8 8 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 24 25 26 10 18 27 7 8 10 11 18 19 18 27 45 12 28 29 13 30 31 10 11 32 33 34 35 14 16 15 17 20 36 21 37 22 38 23 39 24 40 25 41 26 42 25 43 26 44 27 46 47 48 2 2 2 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 2 1 2 1 2 1 2 1 2 1 1 1 1 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 6.3301 8.0622 6.3301 4.5981 6.3301 7.1962 4.5981 3.732 5.4641 5.4641 6.3301 3.732 3.732 2.866 4.5981 3.732 2.866 7.1962 5.4641 2 4.5981 2.866 2.866 5.4641 2 3.732 6.3301 4.8101 5.2087 3.1215 3.52 5.252 4.8535 6.5422 6.9407 2.866 5.135 4.269 2.3291 4.9272 1.4631 5.135 2.866 2.3291 7.7331 4.9272 1.4631 3.732 -1.5 1.5 4.5 -1.5 1.5 3 -2.5 -1 0 -1 0.5 -3 -0 -2.5 0.5 -4 0.5 2 2 -3 1.5 -4.5 1.5 3 -4 2 3.5 -3.0826 -2.3923 -0.8923 -1.5826 0.5826 -0.1077 -0.0826 0.6077 -1.88 0.19 -4.31 0.19 1.69 -2.69 1.81 -5.12 1.81 3.31 3.31 -4.31 2.62 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 15 16 17 19 20 21 22 23 24 18 19 18 27 14 16 15 17 20 21 22 23 24 25 26 25 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 543 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000000000000000000000000000000000000000306080000000000000014000001E00100000000C00C19804310083C000008802215650008200002002000888010804C888202A80D1118420086897228888C71080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dibenzyl-3-(2,4-dioxopyrimidin-1-yl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2,4-dioxo-1-pyrimidinyl)-N,N-bis(phenylmethyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>,<I>N</I>-dibenzyl-3-(2,4-dioxopyrimidin-1-yl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dibenzyl-3-(2,4-dioxopyrimidin-1-yl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-N,N-bis(phenylmethyl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dibenzyl-3-(2,4-diketopyrimidin-1-yl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H21N3O3/c25-19-11-13-23(21(27)22-19)14-12-20(26)24(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-11,13H,12,14-16H2,(H,22,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NPUGSFIQOWASEH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 363.15829154 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H21N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 363.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=O)CCN3C=CC(=O)NC3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=O)CCN3C=CC(=O)NC3=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 363.15829154 27 0 0 0 0 0 0 0 1 -1