658308 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 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 2 2 2 3 4 4 4 5 5 6 6 7 7 9 9 10 11 12 12 13 13 14 14 14 15 16 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 19 23 3 7 8 10 11 12 29 8 11 8 13 9 14 10 25 16 15 17 18 15 22 26 27 28 30 31 32 33 20 34 21 35 20 21 36 37 38 39 40 24 41 42 43 44 45 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 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 3.732 10.6603 11.5738 7.1962 8.9282 9.7942 10.7648 9.7942 11.7429 12.2429 8.0622 6.3301 8.9282 10.0216 8.0622 13.2375 6.3301 5.4641 4.5981 5.4641 4.5981 8.9282 2.866 2 11.9951 9.6068 9.5609 10.4365 7.1962 7.5252 13.3023 13.8541 13.1726 6.8671 5.4641 5.4641 4.0611 9.5482 8.9282 8.3082 2.4675 3.2646 2.31 1.4631 1.69 1.3318 -0.6682 -0.2614 -0.6682 -0.6682 0.8318 -1.6627 -0.1682 -1.8706 -1.0046 -0.1682 -0.1682 1.3318 -2.3318 0.8318 -0.9001 0.8318 -0.6682 0.8318 1.3318 -0.1682 2.3318 0.8318 1.3318 -2.437 -1.8711 -2.7467 -2.7926 -1.2882 1.1418 -1.5167 -0.8352 -0.2834 1.1418 -1.2882 1.9518 -0.4782 2.3318 2.9518 2.3318 0.3569 0.3569 1.8688 1.6418 0.7949 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 5 5 6 6 7 9 11 12 12 13 17 18 19 19 3 7 10 8 11 8 13 9 10 15 17 18 15 20 21 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 388 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA0000000000000000000000000000001600000003C400000000000000001F000001E0018000000080CA1960233F696C81400A20126626400928C292122A01D9820366C988C2E62C4F9DB86BC28ECD813C8E827B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)-6-methyl-pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethyl-1-pyrazolyl)-N-(4-ethoxyphenyl)-6-methyl-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethylpyrazol-1-yl)-<I>N</I>-(4-ethoxyphenyl)-6-methylpyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)-6-methylpyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)-6-methyl-pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(3,5-dimethylpyrazol-1-yl)-6-methyl-pyrimidin-4-yl]-p-phenetyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H21N5O/c1-5-24-16-8-6-15(7-9-16)20-17-11-12(2)19-18(21-17)23-14(4)10-13(3)22-23/h6-11H,5H2,1-4H3,(H,19,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XKJYQGQMUPMJPB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.17461031 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H21N5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)NC2=NC(=NC(=C2)C)N3C(=CC(=N3)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)NC2=NC(=NC(=C2)C)N3C(=CC(=N3)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 64.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.17461031 24 0 0 0 0 0 0 0 1 -1