68036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 7 7 8 6 8 4 12 13 6 14 15 5 7 6 9 8 10 11 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 4.269 4.269 2.5369 4.269 3.403 3.403 5.135 5.135 2.866 5.672 5.672 4.8059 3.732 2.5369 2 -1.345 1.655 -1.345 0.655 0.155 -0.845 0.155 -0.845 0.465 0.465 -1.155 1.965 1.965 -1.965 -1.035 8 8 8 8 8 8 1 1 4 4 5 7 6 8 5 7 6 8 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 74.1 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 2 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371806300000000000000000000000000000000000000002C0000000000000000018000001C00100000000808C112043DF092481000A0003667640082802931022008D820386498882062C0D1D1842408609002C8C8261000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 pyridine-2,4-diamine IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 pyridine-2,4-diamine IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 pyridine-2,4-diamine IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 pyridine-2,4-diamine IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 (2-amino-4-pyridyl)amine InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C5H7N3/c6-4-1-2-8-5(7)3-4/h1-3H,(H4,6,7,8) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 IFFLKGMDBKQMAH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.05.21 -0.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 109.063997 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C5H7N3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 109.12918 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 C1=CN=C(C=C1N)N SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 C1=CN=C(C=C1N)N Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 64.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 109.063997 8 0 0 0 0 0 0 0 1 9