46907750 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 49 8 8 7 7 7 7 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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 14 14 15 15 16 17 17 18 18 19 19 20 21 21 21 22 22 23 24 24 24 25 25 25 12 20 21 10 11 13 12 35 36 13 14 13 15 8 9 12 26 10 27 28 11 29 30 31 32 33 34 16 17 16 37 38 18 19 20 39 22 40 23 24 25 41 23 42 43 44 45 46 47 48 49 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 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 48 49 12.3923 3.732 9.7942 13.2583 8.0622 8.9282 11.5263 10.6603 11.5263 9.7942 10.6603 12.3923 8.9282 7.1962 8.0622 7.1962 6.3301 5.4641 6.3301 4.5981 2.866 5.4641 4.5981 2 2.866 12.0632 10.2617 11.0588 12.1369 11.7383 9.1836 9.5822 11.0588 10.2617 13.7953 13.2583 8.0622 6.6592 5.4641 6.8671 2.866 5.4641 4.0611 2.31 1.4631 1.69 2.246 2.866 3.486 -2.25 0.75 0.25 -0.75 0.25 1.75 -0.75 -1.25 0.25 -0.75 0.75 -1.25 0.75 0.75 2.25 1.75 0.25 0.75 -0.75 0.25 0.25 -1.25 -0.75 0.75 -0.75 -0.44 -1.725 -1.725 0.1423 0.8326 -0.6423 -1.3326 1.225 1.225 -1.06 -0.13 2.87 2.06 1.37 -1.06 0.87 -1.87 -1.06 1.2869 1.06 0.2131 -0.75 -1.37 -0.75 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 14 15 17 17 18 19 20 22 13 14 13 15 16 16 18 19 20 22 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 437 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000000000000003C588000000000000001C000001E00100000000D1CE19E063F9697481400A803357774008288293122A009D8213E6C988C2EB2C4F9DB863C28ECD013C8E827B4C0B00E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(3-isopropoxyphenyl)pyrimidin-2-yl]piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(3-propan-2-yloxyphenyl)-2-pyrimidinyl]-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(3-propan-2-yloxyphenyl)pyrimidin-2-yl]piperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(3-propan-2-yloxyphenyl)pyrimidin-2-yl]piperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(3-propan-2-yloxyphenyl)pyrimidin-2-yl]piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(3-isopropoxyphenyl)pyrimidin-2-yl]isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H24N4O2/c1-13(2)25-16-5-3-4-15(12-16)17-6-9-21-19(22-17)23-10-7-14(8-11-23)18(20)24/h3-6,9,12-14H,7-8,10-11H2,1-2H3,(H2,20,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FEZHSOQGVVCFMF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.18992602 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H24N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)OC1=CC=CC(=C1)C2=NC(=NC=C2)N3CCC(CC3)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)OC1=CC=CC(=C1)C2=NC(=NC=C2)N3CCC(CC3)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.18992602 25 0 0 0 0 0 0 0 1 -1