46907753 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 8 7 7 7 7 7 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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 14 14 14 15 16 17 17 18 18 19 20 20 21 21 22 23 23 23 24 24 24 12 10 11 13 12 34 35 13 15 13 16 19 23 24 8 9 12 25 10 26 27 11 28 29 30 31 32 33 15 16 17 37 36 18 20 19 38 21 22 39 22 40 41 42 43 44 45 46 47 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 2 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 37 38 39 40 41 42 43 44 45 46 47 10.6603 7.1962 9.7942 6.3301 5.4641 2.866 8.9282 8.0622 8.9282 7.1962 8.0622 9.7942 6.3301 4.5981 5.4641 4.5981 3.732 3.732 2.866 2.866 2 2 2 3.732 9.4651 7.6636 8.4607 9.5388 9.1403 6.5856 6.9841 8.4607 7.6636 10.3312 9.2573 4.0611 5.4641 4.269 2.866 1.4631 1.4631 2.31 1.4631 1.69 4.042 4.269 3.422 -2.095 -1.095 -3.595 0.405 -1.095 3.405 -2.095 -2.595 -1.095 -2.095 -0.595 -2.595 -0.595 0.405 0.905 -0.595 0.905 1.905 2.405 0.405 1.905 0.905 3.905 3.905 -1.785 -3.07 -3.07 -1.2027 -0.5124 -1.9873 -2.6776 -0.1201 -0.1201 -3.905 -3.905 -0.905 1.525 2.215 -0.215 2.215 0.595 4.4419 4.215 3.3681 3.3681 4.215 4.4419 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 14 14 17 17 18 19 20 21 13 15 13 16 15 16 18 20 19 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 414 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA0000000000000000000000000000000000000003C588000000000000001C000001E00100000000D08C19A043FD097481000A802357774008280293102A009D8212864988828B2C0D9D1842408689002C8C8271480C00E80000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-[3-(dimethylamino)phenyl]-2-pyrimidinyl]-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]piperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]piperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H23N5O/c1-22(2)16-5-3-4-14(10-16)15-11-20-18(21-12-15)23-8-6-13(7-9-23)17(19)24/h3-5,10-13H,6-9H2,1-2H3,(H2,19,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VDUAJERSEOWBGP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.19026037 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H23N5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=CC(=C1)C2=CN=C(N=C2)N3CCC(CC3)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=CC(=C1)C2=CN=C(N=C2)N3CCC(CC3)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 75.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.19026037 24 0 0 0 0 0 0 0 1 -1