36207582 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 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 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 15 15 16 17 17 18 18 19 20 20 20 21 21 21 22 22 23 24 24 25 25 26 26 27 16 7 8 11 9 10 12 13 16 21 13 17 28 9 29 30 10 31 32 33 34 35 36 13 37 38 14 15 18 20 22 39 19 19 24 23 40 25 41 42 43 28 44 45 23 46 47 26 48 27 49 27 50 51 2 1 1 1 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 4.666 6.3981 6.3981 5.5321 4.666 6.3981 7.2641 5.5321 7.2641 5.5321 6.3981 6.3981 5.5321 5.5321 7.2641 4.666 3.8 5.5321 3.8 4.666 6.3981 7.2641 6.3981 2.9061 2.9061 2 2 6.3981 7.4762 7.8747 4.9215 5.32 7.8747 7.4762 5.32 4.9215 6.6101 7.0087 7.801 4.9951 4.356 4.1291 4.976 7.0087 6.6101 7.801 6.3981 2.9132 2.9132 1.4643 1.4643 -4 0 2 -2.5 -1 -5 0.5 0.5 1.5 1.5 -1 3 -1.5 3.5 3.5 -3 -1.5 4.5 -2.5 3 -3 4.5 5 -0.9653 -3.0347 -1.4792 -2.5208 -4 -0.0826 0.6077 0.6077 -0.0826 1.3923 2.0826 2.0826 1.3923 -1.5826 -0.8923 3.19 4.81 3.5369 2.69 2.4631 -3.1077 -2.4174 4.81 5.62 -0.3454 -3.6546 -1.1671 -2.8329 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 12 12 14 15 16 17 17 18 19 22 24 25 26 13 16 13 17 14 15 18 22 19 19 24 23 25 23 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 645 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BA0000000000000000000000000000000000000003C6081000000000000814000001E00000000000C08C1980433C083000000B806277274008200012502000988011864C808603AC0DD91942188608600C8C9C71888008E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[[4-(o-tolyl)piperazin-1-yl]methyl]-4-oxo-quinazolin-3-yl]acetonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[[4-(2-methylphenyl)-1-piperazinyl]methyl]-4-oxo-3-quinazolinyl]acetonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-4-oxoquinazolin-3-yl]acetonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-4-oxoquinazolin-3-yl]acetonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-4-oxidanylidene-quinazolin-3-yl]ethanenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-keto-2-[[4-(o-tolyl)piperazino]methyl]quinazolin-3-yl]acetonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H23N5O/c1-17-6-2-5-9-20(17)26-14-12-25(13-15-26)16-21-24-19-8-4-3-7-18(19)22(28)27(21)11-10-23/h2-9H,11-16H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DDPDGCHHZHTVTB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.19026037 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H23N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1N2CCN(CC2)CC3=NC4=CC=CC=C4C(=O)N3CC#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1N2CCN(CC2)CC3=NC4=CC=CC=C4C(=O)N3CC#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 62.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.19026037 28 0 0 0 0 0 0 0 1 -1