45381038 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 41 42 43 44 45 46 47 48 8 8 7 7 7 7 7 7 6 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 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 15 15 16 16 17 18 18 18 19 19 20 21 22 23 23 24 25 25 26 26 27 28 13 21 9 14 13 14 18 14 41 42 17 21 43 23 26 27 22 27 10 11 12 13 29 30 15 16 31 32 33 17 34 19 35 20 37 38 39 20 36 40 22 24 24 25 44 28 45 28 46 47 48 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 9 3 10 11 12 3 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 41 42 43 44 45 46 47 48 2 8.8301 5 3.5 5 7.9641 11.4282 9.6962 4.5 3.5 5.366 4.5 3 4.5 6.232 5.366 7.0981 3 6.232 7.0981 8.8301 9.6962 11.4282 10.5622 12.3744 12.3744 10.5622 12.958 3.6077 2.9174 5.12 4.5 3.88 6.232 4.8291 6.232 2.4631 2.69 3.5369 7.635 4.69 5.62 7.9641 10.5622 12.567 12.567 10.5622 13.578 -0.2985 2.0675 -0.2985 -1.1645 -2.0306 0.5675 -0.4325 -0.4325 0.5675 0.5675 1.0675 1.5675 -0.2985 -1.1645 0.5675 2.0675 1.0675 -2.0306 2.5675 2.0675 1.0675 0.5675 0.5675 1.0675 0.8722 -0.7372 -0.9325 0.0675 1.1781 0.7796 1.5675 2.1875 1.5675 -0.0525 2.3775 3.1875 -1.7206 -2.5675 -2.3406 2.3775 -2.5675 -2.0306 -0.0525 1.6875 1.4616 -1.3265 -1.5525 0.0675 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 7 7 7 8 8 9 11 11 15 16 17 19 22 23 23 25 26 23 26 27 22 27 12 15 16 17 19 20 20 24 24 25 28 28 0 Compound Canonicalized 5 2010.05.05 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 667 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C408000000000005801F000001E00100000000C88C19E043FD0B7CC1800A803357774008280293702A009D821B864D88868FAC0DDF1942508689702C8C9A71C88C08E80000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)phenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)phenyl]-3-pyrrolo[1,2-c]pyrimidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-(2-amino-1,4-dimethyl-6-oxo-5<I>H</I>-pyrimidin-4-yl)phenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)phenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(2-azanyl-1,4-dimethyl-6-oxidanylidene-5H-pyrimidin-4-yl)phenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(2-amino-6-keto-1,4-dimethyl-5H-pyrimidin-4-yl)phenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20N6O2/c1-20(11-17(27)25(2)19(21)24-20)13-5-3-6-14(9-13)23-18(28)16-10-15-7-4-8-26(15)12-22-16/h3-10,12H,11H2,1-2H3,(H2,21,24)(H,23,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KUVGVZGLOOENND-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.16477390 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H20N6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC(=O)N(C(=N1)N)C)C2=CC(=CC=C2)NC(=O)C3=CC4=CC=CN4C=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC(=O)N(C(=N1)N)C)C2=CC(=CC=C2)NC(=O)C3=CC4=CC=CN4C=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.16477390 28 1 0 1 0 0 0 0 1 -1