9260 1 2 3 4 5 6 7 8 9 10 7 7 6 6 6 6 1 1 1 1 1 1 2 2 3 3 3 4 5 6 4 6 5 6 4 5 7 8 9 10 2 1 1 2 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 2.866 3.732 2 2 2.866 3.732 1.4631 1.4631 2.866 4.269 -1 0.5 0.5 -0.5 1 -0.5 0.81 -0.81 1.62 -0.81 8 8 8 8 8 8 1 1 2 2 3 3 4 6 5 6 4 5 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 32.5 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 0 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 00000371806300000000000000000000000000000000000000002C0000000000000000018000001C00000000000800C112043D9096081000A000306764008080291102A00950203864108008804049400404080800024000200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 pyrimidine IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 pyrimidine IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 pyrimidine IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 pyrimidine IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 pyrimidine InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 CZPWVGJYEJSRLH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.05.21 -0.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 80.037448 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C4H4N2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 80.08796 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 C1=CN=CN=C1 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 C1=CN=CN=C1 Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 25.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 80.037448 6 0 0 0 0 0 0 0 1 1