12551 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 7 7 7 8 9 9 9 10 11 12 12 12 13 13 14 14 6 10 6 7 10 6 8 9 8 24 25 12 15 16 11 13 17 18 11 19 20 21 22 14 23 26 27 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 6.001 4.269 5.135 4.269 2.5369 5.135 6.001 3.403 4.269 4.269 3.403 6.001 5.135 5.135 6.2131 6.6116 3.6584 4.0569 2.866 6.621 6.001 5.381 5.672 2 2.5369 4.5981 5.672 -0.25 2.75 1.25 -0.25 -0.25 0.25 1.75 0.25 -1.25 1.75 1.25 2.75 -1.75 -2.75 1.1674 1.8577 -1.1423 -1.8326 1.56 2.75 3.37 2.75 -1.44 0.06 -0.87 -3.06 -3.06 8 8 8 8 8 8 3 3 4 4 8 10 6 10 6 8 11 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 309 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733000000000000000000000000000000000000000200000000000000000000000001E00100000000800C180040300034000008800215250008000000002000800000800408000000001000000000807228000400000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-allyl-6-amino-3-ethyl-pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-amino-3-ethyl-1-prop-2-enylpyrimidine-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-amino-3-ethyl-1-prop-2-enylpyrimidine-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-amino-3-ethyl-1-prop-2-enylpyrimidine-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-azanyl-3-ethyl-1-prop-2-enyl-pyrimidine-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-allyl-6-amino-3-ethyl-pyrimidine-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H13N3O2/c1-3-5-12-7(10)6-8(13)11(4-2)9(12)14/h3,6H,1,4-5,10H2,2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NGXUUAFYUCOICP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 195.100776666 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H13N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 195.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C(=O)C=C(N(C1=O)CC=C)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C(=O)C=C(N(C1=O)CC=C)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 195.100776666 14 0 0 0 0 0 0 0 1 -1