70026115 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 8 8 7 7 7 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 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 11 11 11 12 13 13 14 15 15 16 16 17 17 19 19 20 20 21 22 23 23 23 24 24 25 25 25 24 14 23 18 25 7 10 27 10 21 12 21 8 11 26 16 17 10 12 13 28 29 30 15 14 31 18 18 32 19 33 20 34 22 35 22 36 37 38 24 39 40 41 42 43 44 45 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 7 4 8 11 26 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 2 2.866 2.866 6.3465 7.2641 6.358 7.2067 7.1951 5.4641 6.358 8.0784 5.4641 4.5981 3.732 4.5981 8.0553 6.3233 3.732 8.0437 6.3118 7.2641 7.172 2.866 2 2.866 6.6662 5.806 8.3822 8.6189 7.7746 4.5981 4.5981 8.5958 5.79 8.577 5.7713 7.7998 7.1648 3.0781 3.4766 1.788 1.3894 3.486 2.866 2.246 -1.7278 0.7722 2.7722 -0.2624 1.2514 2.8068 -0.7724 -1.7723 1.2722 0.7375 -0.2824 2.2722 0.7722 1.2722 2.7722 -2.2823 -2.2623 2.2722 -3.2822 -3.2622 2.293 -3.7722 -0.2278 -0.7278 3.7722 -1.0762 -0.5662 -0.8229 0.0213 0.258 0.1522 3.3922 -1.9785 -1.9461 -3.5984 -3.566 2.6051 -4.3922 -0.8104 -0.1202 -0.1452 -0.8355 3.7722 4.3922 3.7722 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 8 9 9 9 12 13 14 15 16 17 19 20 10 21 12 21 4 16 17 10 12 13 15 14 18 18 19 20 22 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 395 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 1 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 00000371E07B30000010000000000000000000000000000000003C6080000000000000B1F400001E00500000014C2CE19E0637F6F6C81400A003266364008288293122A009D8A03EEC988D2EA2C4F9DB863C2AEED01BCAE827B0D0930E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-bromoethoxy)-7-methoxy-N-[(1R)-1-phenylethyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-bromoethoxy)-7-methoxy-N-[(1R)-1-phenylethyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-bromoethoxy)-7-methoxy-<I>N</I>-[(1<I>R</I>)-1-phenylethyl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-bromoethoxy)-7-methoxy-N-[(1R)-1-phenylethyl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-bromoethyloxy)-7-methoxy-N-[(1R)-1-phenylethyl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-(2-bromoethoxy)-7-methoxy-quinazolin-4-yl]-[(1R)-1-phenylethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20BrN3O2/c1-13(14-6-4-3-5-7-14)23-19-15-10-18(25-9-8-20)17(24-2)11-16(15)21-12-22-19/h3-7,10-13H,8-9H2,1-2H3,(H,21,22,23)/t13-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XKVPAMQRNCNHNT-CYBMUJFWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.07389 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20BrN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)NC2=NC=NC3=CC(=C(C=C32)OCCBr)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H](C1=CC=CC=C1)NC2=NC=NC3=CC(=C(C=C32)OCCBr)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 56.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.07389 25 1 1 0 0 0 0 0 1 -1