69013573 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 35 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 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 6 6 6 7 7 7 8 8 8 9 9 10 11 13 13 14 15 15 16 16 17 18 19 19 20 20 22 22 23 23 24 25 25 26 26 27 28 28 29 27 12 19 35 11 21 12 21 17 18 21 44 45 9 10 13 10 11 12 15 18 30 14 14 31 32 16 33 17 20 22 34 25 26 23 36 24 37 24 38 39 27 40 28 41 29 29 42 43 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 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 10.7943 9.0622 9.0622 9.9283 4.6719 10.7943 6.3962 8.1962 5.5321 7.3023 8.1962 9.0622 6.3962 7.3023 4.6642 3.8001 3.8039 5.536 9.9283 2.9041 9.9283 2.9121 2 2.004 9.9283 10.7943 10.7943 11.6603 11.6603 7.3094 5.8605 7.3094 4.6618 6.0741 8.5253 2.9089 2.9216 1.4631 1.4695 9.3913 10.7943 12.1973 12.1973 10.7943 11.3312 -3.31 -0.31 2.69 1.19 -0.8375 2.69 1.1692 1.19 0.6659 0.6553 2.19 0.69 2.2108 2.7247 1.1625 0.6592 -0.3408 -0.3341 -0.81 1.1904 2.19 -0.8789 0.6731 -0.3686 -1.81 -0.31 -2.31 -0.81 -1.81 0.0354 2.5229 3.3446 1.7825 -0.6421 -0.62 1.8104 -1.4988 0.9831 -0.6827 -2.12 0.31 -0.5 -2.12 3.31 2.38 8 8 8 8 8 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 5 5 7 7 8 8 8 9 9 11 13 15 16 16 17 19 19 20 22 23 25 26 27 28 11 21 12 21 17 18 10 13 10 11 12 15 18 14 14 16 17 20 22 25 26 23 24 24 27 28 29 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 547 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B80000010000000000000000000000000000000003C78C1020000000000B1FE00001C0050000001AC08C11E043DF0F6C81000A003366764008280293102A409D8203864B88828E2C0D9D1842408689002C8CA371080C00E88000200010200001000040002040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N4-(3-bromophenyl)-6-(3-quinolyl)quinazoline-2,4-diamine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N4-(3-bromophenyl)-6-(3-quinolinyl)quinazoline-2,4-diamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-<I>N</I>-(3-bromophenyl)-6-quinolin-3-ylquinazoline-2,4-diamine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-N-(3-bromophenyl)-6-quinolin-3-ylquinazoline-2,4-diamine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N4-(3-bromophenyl)-6-quinolin-3-yl-quinazoline-2,4-diamine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-amino-6-(3-quinolyl)quinazolin-4-yl]-(3-bromophenyl)amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H16BrN5/c24-17-5-3-6-18(12-17)27-22-19-11-14(8-9-21(19)28-23(25)29-22)16-10-15-4-1-2-7-20(15)26-13-16/h1-13H,(H3,25,27,28,29) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VDPVJFDJFXYKDB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.05891 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H16BrN5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C=C(C=N2)C3=CC4=C(C=C3)N=C(N=C4NC5=CC(=CC=C5)Br)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C=C(C=N2)C3=CC4=C(C=C3)N=C(N=C4NC5=CC(=CC=C5)Br)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 76.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.05891 29 0 0 0 0 0 0 0 1 -1