53299872 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 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 5 5 6 6 7 7 7 8 9 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 6 8 30 8 11 11 13 37 10 11 6 7 24 25 26 27 12 28 29 9 10 14 15 31 32 33 16 34 35 17 36 18 38 19 20 18 39 40 21 41 22 42 23 43 23 44 45 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 4.666 5.5321 6.3981 4.666 5.5321 5.5321 6.3981 4.666 3.8 3.8 5.5321 6.3981 7.2641 2.9061 2.9061 8.1301 2 2 8.1301 8.9962 8.9962 9.8622 9.8622 4.9215 5.32 6.1426 5.7441 7.0087 6.6101 4.1291 5.7781 6.3981 7.0181 6.8656 7.6626 2.9132 6.3981 2.9132 1.4643 1.4643 7.5932 8.9962 8.9962 10.3991 10.3991 -0.75 0.75 2.25 2.25 -2.25 -1.25 -2.75 0.25 0.75 1.75 1.75 -3.75 1.75 0.2153 2.2847 2.25 0.7292 1.7708 3.25 1.75 3.75 2.25 3.25 -2.1423 -2.8326 -1.3577 -0.6674 -2.8577 -2.1674 -1.06 -3.75 -4.37 -3.75 1.275 1.275 -0.4046 2.87 2.9046 0.4171 2.0829 3.56 1.13 4.37 1.94 3.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 8 9 9 10 14 15 16 16 17 19 20 21 22 8 11 10 11 9 10 14 15 17 18 19 20 18 21 22 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 329 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07B80000000000000000000000000000000000000003C6080000000000000B1F400001C00100000000C08C11E0433F0F6C81000A003266264008280292102A00998A03864988828A2C0D9D1842408689002C8C8271080000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N2-benzyl-N4-butyl-quinazoline-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-butyl-N2-(phenylmethyl)quinazoline-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-<I>N</I>-benzyl-4-<I>N</I>-butylquinazoline-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-N-benzyl-4-N-butylquinazoline-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-butyl-N2-(phenylmethyl)quinazoline-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl-[4-(butylamino)quinazolin-2-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H22N4/c1-2-3-13-20-18-16-11-7-8-12-17(16)22-19(23-18)21-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3,(H2,20,21,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HAUMYWOFYMISMO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.18444672 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H22N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC1=NC(=NC2=CC=CC=C21)NCC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC1=NC(=NC2=CC=CC=C21)NCC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 49.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.18444672 23 0 0 0 0 0 0 0 1 -1