6224317 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 17 8 8 7 7 7 7 7 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 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 11 12 13 13 14 15 15 16 17 19 20 20 20 18 11 20 10 5 12 24 14 26 14 19 17 27 28 18 19 10 12 13 11 15 21 16 22 17 16 23 25 18 29 30 31 32 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 9 10 13 12 21 4 2 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 2.5369 6.8671 5.135 5.135 4.269 5.135 2.5369 4.269 6.001 6.001 6.8671 5.135 6.8671 4.269 7.7331 7.7331 3.403 3.403 5.135 7.7331 4.5981 6.8671 8.27 5.672 8.27 3.732 2 2.5369 5.672 8.0431 8.27 7.4231 -4 3.5 2.5 -0.5 -1 -2.5 -2 -4 1 2 2.5 0.5 0.5 -2 2 1 -2.5 -3.5 -3.5 4 0.81 -0.12 2.31 -0.81 0.69 -0.69 -2.31 -1.38 -3.81 3.4631 4.31 4.5369 8 8 8 8 8 8 6 6 8 8 14 17 14 19 18 19 17 18 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 463 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C073B0000400000000000000000000000000000000002C4000000000000000018000001E02180000000C0EC1922607F0966A1400A802A6776402808C293134A21D78A16856588848004049441404080CC0024881E20000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (6E)-6-[[2-(5-amino-6-chloro-pyrimidin-4-yl)hydrazino]methylene]-2-methoxy-cyclohexa-2,4-dien-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (6E)-6-[[(5-amino-6-chloro-4-pyrimidinyl)hydrazo]methylidene]-2-methoxy-1-cyclohexa-2,4-dienone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (6<I>E</I>)-6-[[2-(5-amino-6-chloropyrimidin-4-yl)hydrazinyl]methylidene]-2-methoxycyclohexa-2,4-dien-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (6E)-6-[[2-(5-amino-6-chloropyrimidin-4-yl)hydrazinyl]methylidene]-2-methoxycyclohexa-2,4-dien-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (6E)-6-[[2-(5-azanyl-6-chloranyl-pyrimidin-4-yl)hydrazinyl]methylidene]-2-methoxy-cyclohexa-2,4-dien-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (6E)-6-[[N'-(5-amino-6-chloro-pyrimidin-4-yl)hydrazino]methylene]-2-methoxy-cyclohexa-2,4-dien-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H12ClN5O2/c1-20-8-4-2-3-7(10(8)19)5-17-18-12-9(14)11(13)15-6-16-12/h2-6,17H,14H2,1H3,(H,15,16,18)/b7-5+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KRJAVYVNFVYZMN-FNORWQNLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.0679523 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H12ClN5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.71 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC(=CNNC2=C(C(=NC=N2)Cl)N)C1=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=C/C(=C\NNC2=C(C(=NC=N2)Cl)N)/C1=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.0679523 20 0 0 0 1 1 0 0 1 -1