10597441 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 17 17 17 8 7 7 7 7 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 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 14 14 15 15 16 17 17 18 19 20 20 22 22 23 23 24 24 25 25 26 21 21 21 16 9 11 15 12 19 13 19 13 31 32 10 14 12 13 12 16 17 27 18 28 20 18 29 30 21 22 23 24 33 25 34 26 35 26 36 37 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 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 8.3145 9.0801 7.8911 5.4641 3.7891 6.4225 6.8036 5.463 4.0981 5.0981 4.5981 5.4071 5.783 3.4131 2.7736 4.5981 2.3926 2.0707 7.1254 3.732 8.1028 3.732 2.866 2.866 2 2 3.6115 2.5889 1.9795 1.4648 5.8726 4.8552 4.269 2.866 2.866 1.4631 1.4631 -1.5216 -0.3326 0.4331 1.8683 -0.2195 0.0127 -1.7466 -2.9027 -1.1706 -1.1706 0.3683 -0.2195 -1.9553 -1.9553 0.0127 1.3683 -1.7466 -0.756 -0.756 1.8683 -0.5443 2.8683 1.3683 3.3683 1.8683 2.8683 -2.5427 0.6046 -2.209 -0.6247 -3.3683 -3.0246 3.1783 0.7483 3.9883 1.5583 3.1783 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 6 7 7 9 9 10 10 11 14 15 17 20 20 22 23 24 25 9 11 15 12 19 13 19 10 14 12 13 12 17 18 18 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 537 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BA0000600000000000000000000000001600000003C588000000000005801FE00001E02100000000C0EC19F843DF0F74C1800A803B677640082802D3712A009D821B874D88868FAC0DDF1D42588688002C8C9E71889C09E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-amino-2-(trichloromethyl)pyrimido[5,4-a]indolizin-10-yl]-phenyl-methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-amino-2-(trichloromethyl)-10-pyrimido[5,4-a]indolizinyl]-phenylmethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-amino-2-(trichloromethyl)pyrimido[5,4-a]indolizin-10-yl]-phenylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-amino-2-(trichloromethyl)pyrimido[5,4-a]indolizin-10-yl]-phenylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-azanyl-2-(trichloromethyl)pyrimido[5,4-a]indolizin-10-yl]-phenyl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-amino-2-(trichloromethyl)pyrimid[5,4-a]indolizin-10-yl]-phenyl-methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H11Cl3N4O/c19-18(20,21)17-23-13-12(16(22)24-17)11-8-4-5-9-25(11)14(13)15(26)10-6-2-1-3-7-10/h1-9H,(H2,22,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WHRAVAMNVYCHJE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.999844 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H11Cl3N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(=O)C2=C3C(=C4N2C=CC=C4)C(=NC(=N3)C(Cl)(Cl)Cl)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(=O)C2=C3C(=C4N2C=CC=C4)C(=NC(=N3)C(Cl)(Cl)Cl)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.999844 26 0 0 0 0 0 0 0 1 -1