58300360 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 8 7 7 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 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 11 4 7 10 10 15 5 6 9 20 21 8 11 8 12 22 13 14 23 16 15 24 17 25 18 26 27 28 29 30 19 31 19 32 33 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 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 6.7619 3.732 2 4.6783 4.9889 5.2619 3.732 4.6783 4.3211 2.866 6.2619 2.866 4.6318 3.3426 2 6.7619 3.9639 2.6747 2.9854 5.3715 5.5359 4.8709 2.866 2.866 5.2384 3.15 1.4631 7.2988 7.0719 6.2249 4.1565 2.0681 2.5713 0.7312 1.0972 1.0972 0.7925 -0.1581 1.5972 2.0972 2.4019 -0.9024 0.5972 1.5972 2.5972 -1.8529 -0.6961 2.0972 2.4632 -2.5972 -1.4404 -2.391 -0.646 0.134 2.9912 -0.0228 3.2172 -1.9807 -0.1068 2.4072 2.1532 3.0002 2.7732 -3.1865 -1.3126 -2.8524 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 3 3 4 6 7 7 9 9 12 13 14 17 18 4 7 10 10 15 6 8 8 12 13 14 15 17 18 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 325 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371C07B20000000000000000000000000000001600000003C400000000000005801F000001E00000000000C0CC19E043FD0B70C1800A803B47764008280293502A009D8213864D88828FAC0DDD1842588688002C8C9E71C88C08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(7-benzylpyrrolo[1,2-c]pyrimidin-6-yl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[7-(phenylmethyl)-6-pyrrolo[1,2-c]pyrimidinyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(7-benzylpyrrolo[1,2-c]pyrimidin-6-yl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(7-benzylpyrrolo[1,2-c]pyrimidin-6-yl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[7-(phenylmethyl)pyrrolo[1,2-c]pyrimidin-6-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(7-benzylpyrrolo[1,2-c]pyrimidin-6-yl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H14N2O/c1-12(19)15-10-14-7-8-17-11-18(14)16(15)9-13-5-3-2-4-6-13/h2-8,10-11H,9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YNBGJMRYNUTEHM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.110613074 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H14N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=C(N2C=NC=CC2=C1)CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=C(N2C=NC=CC2=C1)CC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 34.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.110613074 19 0 0 0 0 0 0 0 1 -1