91606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 10 9 10 12 7 9 7 13 14 9 15 16 8 11 10 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 4 5 8 11 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2 2 3.732 4.5981 3.732 5.4641 3.732 2.866 4.5981 2.866 3.1951 3.732 4.269 3.1951 6.001 5.4641 0.655 -1.345 -1.345 0.155 1.655 -1.345 0.655 0.155 -0.845 -0.845 0.965 -1.965 1.965 1.965 -1.035 -1.965 3 7 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 221 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 000003718063B000000000000000000000000000000000000000200000000000000000000000001E00100000000804C18004010002C000002800811034000000010000000100818000008000080048200400000001020000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-diamino-1,4-dihydropyrimidine-5,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-diamino-1,4-dihydropyrimidine-5,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-diamino-1,4-dihydropyrimidine-5,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-diamino-1,4-dihydropyrimidine-5,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-bis(azanyl)-1,4-dihydropyrimidine-5,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-diamino-1,4-dihydropyrimidine-5,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H6N4O2/c5-2-1(9)3(10)8-4(6)7-2/h2H,5H2,(H3,6,7,8,10) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NVANETMVFYSFSK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 142.04907545 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H6N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 142.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1(C(=O)C(=O)NC(=N1)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1(C(=O)C(=O)NC(=N1)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 111 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 142.04907545 10 1 0 1 0 0 0 0 1 -1