6864876 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 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 -1 8 1 1 1 2 3 4 4 5 5 6 6 6 7 8 9 9 10 10 11 13 13 14 14 14 15 15 15 16 16 17 18 19 13 17 8 8 9 12 10 12 7 12 29 19 17 11 14 11 15 20 16 19 22 23 24 25 26 27 18 21 18 28 30 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 7 -1 6 19 13 30 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 8.1667 10.5461 8.9638 3.732 4.5981 5.4641 6.3301 9.5516 2.866 3.732 2.866 4.5981 8.0622 2 3.732 8.9757 9.1448 9.6448 7.1962 2.3291 9.1046 1.69 1.4631 2.31 4.352 3.732 3.112 10.2615 5.4641 7.1962 0.092 1.318 2.0225 -1.4025 0.0975 -1.4025 -0.9025 1.2135 -0.9025 0.5975 0.0975 -0.9025 -0.9025 -1.4025 1.5975 -1.3092 0.2999 -0.5661 -1.4025 0.4075 -1.9157 -0.8656 -1.7125 -1.9394 1.5975 2.2175 1.5975 -0.6309 -2.0225 -2.0225 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 9 10 13 16 17 13 17 9 12 10 12 11 11 16 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 336 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 1 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 00000371C073B0000000000000000000000000000001200000002C000000000000000001E000001E001C000000080CC196043394967A5440A901B57377049288292D22A02D9821366CDA8C2EB2C4FDDB8E1D28ECC81348E9A6BC00000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,6-dimethyl-N-[(E)-(5-nitro-2-furyl)methyleneamino]pyrimidin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,6-dimethyl-N-[(E)-(5-nitro-2-furanyl)methylideneamino]-2-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,6-dimethyl-<I>N</I>-[(<I>E</I>)-(5-nitrofuran-2-yl)methylideneamino]pyrimidin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,6-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]pyrimidin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,6-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]pyrimidin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4,6-dimethylpyrimidin-2-yl)-[(E)-(5-nitro-2-furyl)methyleneamino]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H11N5O3/c1-7-5-8(2)14-11(13-7)15-12-6-9-3-4-10(19-9)16(17)18/h3-6H,1-2H3,(H,13,14,15)/b12-6+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IGKUEXHMULJANR-WUXMJOGZSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 261.08618923 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H11N5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 261.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=NC(=N1)NN=CC2=CC=C(O2)[N+](=O)[O-])C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=NC(=N1)N/N=C/C2=CC=C(O2)[N+](=O)[O-])C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 261.08618923 19 0 0 0 1 1 0 0 1 -1