69868145 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 8 7 7 7 7 7 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 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 11 12 13 13 14 15 15 16 16 18 18 19 19 20 21 21 21 12 21 8 17 9 17 17 22 22 34 35 22 36 37 8 9 11 10 13 15 16 12 23 14 14 24 25 18 26 19 27 20 28 20 29 30 31 32 33 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 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 2.868 7.2641 6.3981 8.1301 8.9962 7.2641 5.532 6.3981 5.532 6.3981 4.6381 3.732 4.6381 3.732 7.2641 5.532 7.2641 7.2641 5.532 6.3981 2 8.1301 4.6453 4.6453 3.1963 7.801 4.9951 7.801 4.9951 6.3981 2.3079 1.4619 1.6921 8.9962 9.5331 7.2641 6.7272 -0.5841 -0.06 1.44 1.44 2.94 2.94 -0.06 -0.56 0.94 -1.56 -0.5947 -0.0808 1.4747 0.9608 -2.06 -2.06 0.94 -3.06 -3.06 -3.56 -0.0875 2.44 -1.2146 2.0946 1.2729 -1.75 -1.75 -3.37 -3.37 -4.18 0.4506 0.2204 -0.6256 3.56 2.63 3.56 2.63 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 7 7 7 9 10 10 11 12 13 15 16 18 19 8 17 9 17 8 9 11 13 15 16 12 14 14 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 392 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07BA0000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000C0C819E0233D6F6481400A003246264008288292122A0099820366C988C2EA2C4F9DB8434286CC01348E827B0C0F00E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(6-methoxy-4-phenyl-quinazolin-2-yl)guanidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(6-methoxy-4-phenyl-2-quinazolinyl)guanidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(6-methoxy-4-phenylquinazolin-2-yl)guanidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(6-methoxy-4-phenylquinazolin-2-yl)guanidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(6-methoxy-4-phenyl-quinazolin-2-yl)guanidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(6-methoxy-4-phenyl-quinazolin-2-yl)guanidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H15N5O/c1-22-11-7-8-13-12(9-11)14(10-5-3-2-4-6-10)20-16(19-13)21-15(17)18/h2-9H,1H3,(H4,17,18,19,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AVNLHMURCGRCHI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.12766012 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H15N5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC2=C(C=C1)N=C(N=C2C3=CC=CC=C3)N=C(N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC2=C(C=C1)N=C(N=C2C3=CC=CC=C3)N=C(N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 99.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.12766012 22 0 0 0 0 0 0 0 1 -1