4402099 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 38 39 40 16 8 8 7 7 7 7 6 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 1 1 1 1 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 12 12 13 13 14 14 14 16 16 17 17 18 18 20 21 21 22 22 23 23 24 24 25 11 14 15 19 8 11 27 11 15 18 19 34 26 9 10 12 13 15 26 16 28 17 29 19 30 31 20 32 20 33 21 22 35 23 36 24 37 25 38 25 39 40 1 1 2 2 1 1 1 2 1 1 1 1 3 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 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 38 39 40 7.1962 5.4641 8.9282 5.4641 6.3301 9.7942 2.866 4.5981 3.732 4.5981 6.3301 2.866 3.732 8.0622 5.4641 2 2.866 10.6603 8.9282 2 11.5263 10.6603 12.3923 11.5263 12.3923 3.732 5.4641 2.866 4.269 8.4607 7.6636 1.4631 2.866 9.7942 1.4631 11.5263 10.1233 12.9292 11.5263 12.9292 -0.75 2.25 -1.75 -0.75 0.75 -0.25 1.75 -0.25 -0.75 0.75 -0.25 -0.25 -1.75 -0.25 1.25 -0.75 -2.25 -0.75 -0.75 -1.75 -0.25 -1.75 -0.75 -2.25 -1.75 1.25 -1.37 0.37 -2.06 0.2249 0.2249 -0.44 -2.87 0.37 -2.06 0.37 -2.06 -0.44 -2.87 -2.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 8 9 9 10 12 13 16 17 18 18 21 22 23 24 8 11 11 15 10 12 13 15 16 17 20 20 21 22 23 24 25 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 664 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07BB000400000000000000000000000000000000000306080000000000000014000001E04100000000C0885D800B1C082C00008B80625527400A210016102100988010064C808A022C09991842008609400C8C9471080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenyl-acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)thio]-N-phenylacetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(5-cyano-4-oxo-6-phenyl-1<I>H</I>-pyrimidin-2-yl)sulfanyl]-<I>N</I>-phenylacetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(5-cyano-4-oxidanylidene-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenyl-ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(5-cyano-4-keto-6-phenyl-1H-pyrimidin-2-yl)thio]-N-phenyl-acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H14N4O2S/c20-11-15-17(13-7-3-1-4-8-13)22-19(23-18(15)25)26-12-16(24)21-14-9-5-2-6-10-14/h1-10H,12H2,(H,21,24)(H,22,23,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VNGPFKQOTPZXFR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.08374688 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H14N4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C2=C(C(=O)N=C(N2)SCC(=O)NC3=CC=CC=C3)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C2=C(C(=O)N=C(N2)SCC(=O)NC3=CC=CC=C3)C#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.08374688 26 0 0 0 0 0 0 0 1 -1