59242083 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 8 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 1 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 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 10 11 11 12 12 14 14 15 15 15 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 25 25 25 26 26 26 16 25 24 26 9 11 15 9 13 10 13 13 18 32 23 42 43 9 10 12 14 19 20 16 27 17 28 29 30 31 17 33 23 34 35 21 36 22 37 24 40 24 41 38 39 44 45 46 47 48 49 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 2.868 9.8622 6.3981 7.2641 6.3981 8.1301 8.9962 5.532 6.3981 5.532 7.2641 4.6381 7.2641 4.6381 5.532 3.732 3.732 8.1301 8.1301 7.2641 8.9962 8.1301 8.9962 8.9962 2 9.8622 4.6453 4.6453 5.222 4.9951 5.8421 8.6671 3.1963 7.9181 7.5195 8.1301 6.7272 9.2082 9.6067 9.5331 8.1301 9.5331 8.4592 2.3079 1.4619 1.6921 9.2422 9.8622 10.4822 -0.4292 -3.405 -1.405 0.095 1.595 1.595 4.095 0.095 -0.405 1.095 -1.905 -0.4397 1.095 1.6297 -1.905 0.0742 1.1158 2.595 -1.405 -2.905 -1.905 -3.405 3.095 -2.905 0.0675 -4.405 -1.0596 2.2496 -1.3681 -2.215 -2.4419 1.285 1.4279 3.1776 2.4873 -0.785 -3.215 2.5124 3.2027 -1.595 -4.025 4.405 4.405 0.6056 0.3754 -0.4706 -4.405 -5.025 -4.405 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 8 8 8 10 11 11 12 14 16 19 20 21 22 9 13 10 13 9 10 12 14 19 20 16 17 17 21 22 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 419 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07BB0000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000C0CC19E0633F6F7C81400A003266264008288292122A00998A03E6C988C6EE2C4F9DB9434286CD013C8E827B0C0100E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N2-(2-aminoethyl)-6-methoxy-N4-(4-methoxyphenyl)-N4-methyl-quinazoline-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N2-(2-aminoethyl)-6-methoxy-N4-(4-methoxyphenyl)-N4-methylquinazoline-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-<I>N</I>-(2-aminoethyl)-6-methoxy-4-<I>N</I>-(4-methoxyphenyl)-4-<I>N</I>-methylquinazoline-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-N-(2-aminoethyl)-6-methoxy-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N2-(2-azanylethyl)-6-methoxy-N4-(4-methoxyphenyl)-N4-methyl-quinazoline-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(2-aminoethylamino)-6-methoxy-quinazolin-4-yl]-(4-methoxyphenyl)-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H23N5O2/c1-24(13-4-6-14(25-2)7-5-13)18-16-12-15(26-3)8-9-17(16)22-19(23-18)21-11-10-20/h4-9,12H,10-11,20H2,1-3H3,(H,21,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XXSHQBJJKKYHEV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.18517499 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H23N5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C1=CC=C(C=C1)OC)C2=NC(=NC3=C2C=C(C=C3)OC)NCCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C1=CC=C(C=C1)OC)C2=NC(=NC3=C2C=C(C=C3)OC)NCCN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 85.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.18517499 26 0 0 0 0 0 0 0 1 -1