70111638 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 8 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 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 3 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 18 19 19 20 20 21 22 22 23 23 25 25 26 27 28 28 28 29 29 29 24 11 14 18 9 17 35 14 17 13 18 17 27 24 28 46 9 10 30 31 32 33 12 16 13 19 15 34 22 23 20 24 21 36 37 25 38 21 39 40 26 41 27 42 26 43 44 45 29 47 48 49 50 51 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 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 49 50 51 6.8529 4.6783 7.2566 5.9674 4.6783 5.6103 8.1421 8.5458 7.5673 8.8564 3.732 8.1886 3.732 4.9889 8.4993 9.8349 6.2781 5.2619 2.866 9.4778 10.1456 2.866 4.3211 7.8314 2 2 4.6318 7.4742 7.7849 8.5663 9.1596 7.5467 6.9534 7.5819 7.6707 10.249 5.8819 2.866 9.6704 10.7523 2.866 3.7144 1.4631 1.4631 4.2177 8.7488 6.9273 7.0917 8.3742 7.9775 7.1956 2.8034 -3.8502 -1.5368 -2.6935 -5.4597 -0.9987 3.9602 -0.38 -0.5862 0.5705 -4.155 1.3148 -5.155 -2.8997 2.2653 0.7767 -1.743 -4.655 -3.655 2.4715 1.7272 -5.655 -2.1554 3.0096 -4.155 -5.155 -1.2049 4.7044 5.655 -0.9997 -0.4674 0.0334 -0.4989 1.187 -1.9982 0.3153 -4.655 -3.035 3.0609 1.8551 -6.275 -2.2833 -3.845 -5.465 -0.7434 4.088 4.9965 4.2165 5.4624 6.2443 5.8476 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 5 6 6 10 10 11 11 12 13 14 15 16 19 20 22 23 25 11 18 14 17 13 18 17 27 12 16 13 19 15 22 23 20 21 25 21 26 27 26 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 531 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000001600000003C608000000000005801FC00001E00100000000C08C19E043FF0B7CC1000A8033777740082802D3512A009D8A13874D88868F2C0DDD1942508689602C8C9A71888C08E00000200000000200000040000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-ethyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[[4-(1-benzimidazolyl)-2-pyrimidinyl]amino]ethyl]-N-ethylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-<I>N</I>-ethylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-ethylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-ethyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-ethyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22N6O/c1-2-23-21(29)17-7-5-6-16(14-17)10-12-24-22-25-13-11-20(27-22)28-15-26-18-8-3-4-9-19(18)28/h3-9,11,13-15H,2,10,12H2,1H3,(H,23,29)(H,24,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KMDPQBUCXNSGJB-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 2021.05.07 386.18550935 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22N6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)C1=CC=CC(=C1)CCNC2=NC=CC(=N2)N3C=NC4=CC=CC=C43 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)C1=CC=CC(=C1)CCNC2=NC=CC(=N2)N3C=NC4=CC=CC=C43 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.18550935 29 0 0 0 0 0 0 0 1 -1