13743 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 8 8 8 8 8 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 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 15 15 16 16 16 18 18 18 15 19 13 14 17 19 13 17 30 14 17 31 19 35 36 10 11 13 14 12 20 21 15 22 23 16 24 25 26 27 18 28 29 32 33 34 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5.5 6.732 3.268 5 4 5.866 4.134 5.5 5 4.5 5.5 3.5 5.866 4.134 5 3 5 2 5 5.0826 4.3923 5.975 5.975 2.9174 3.6077 4.525 4.525 3.5826 2.8923 6.403 3.597 2 1.38 2 5.19 6.12 1.6645 -0.9335 -0.9335 -3.9335 2.5306 -2.4335 -2.4335 3.3966 -0.9335 -0.0675 -0.0675 -0.0675 -1.4335 -1.4335 0.7985 0.7985 -2.9335 0.7985 2.5306 0.1445 0.5431 -0.466 0.331 -0.2796 -0.6781 1.197 0.4 1.0106 1.4091 -2.7435 -2.7435 1.4185 0.7985 0.1785 3.9335 3.3966 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 387 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07338000000000000000000000000000000000000002C0000000000000000000000001E00100000000E00A18002030802C0040008000110180000000000000000000100000180001A08C0000C00000C0522000001BAC8200F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(5-butyl-2,4,6-trioxo-hexahydropyrimidin-5-yl)ethyl carbamate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 carbamic acid 2-(5-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(5-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethyl carbamate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[5-butyl-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-yl]ethyl carbamate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 carbamic acid 2-(5-butyl-2,4,6-triketo-hexahydropyrimidin-5-yl)ethyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H17N3O5/c1-2-3-4-11(5-6-19-9(12)17)7(15)13-10(18)14-8(11)16/h2-6H2,1H3,(H2,12,17)(H2,13,14,15,16,18) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZWGPHQZXAPWKOV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 271.116821 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H17N3O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 271.26978 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCC1(C(=O)NC(=O)NC1=O)CCOC(=O)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCC1(C(=O)NC(=O)NC1=O)CCOC(=O)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 128 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 271.116821 19 0 0 0 0 0 0 0 1 10