67559065 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 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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 9 9 10 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 8 11 10 11 11 13 32 14 44 45 6 7 8 23 7 24 25 26 27 9 10 28 12 29 30 31 17 18 15 16 33 19 34 35 36 37 38 20 42 21 43 39 40 41 22 46 22 47 48 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 14 4 15 16 33 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 3.3147 4.1807 5.0467 2.7918 1.5826 0.5826 1.0826 2.4486 2.4486 3.3147 4.1807 3.3147 5.9127 3.6578 4.5239 3.6578 5.9127 6.7788 5.3899 6.7788 7.6448 7.6448 1.4221 0.4749 0 0.6077 1.5576 1.9117 3.9347 3.3147 2.6947 5.0467 3.6578 4.9224 4.1254 3.0378 3.6578 4.2778 5.0799 5.9268 5.6999 5.3758 6.7788 2.2549 2.7918 6.7788 8.1817 8.1817 1.2646 2.7646 1.2646 9.0046 1.2646 1.2646 0.3985 1.7646 2.7646 3.2646 1.7646 4.2646 1.7646 8.5046 9.0046 7.5046 2.7646 1.2646 8.5046 3.2646 1.7646 2.7646 1.8634 1.8751 1.0525 0 0 3.0746 4.2646 4.8846 4.2646 0.6446 9.1246 9.4795 9.4795 7.5046 6.8846 7.5046 7.9676 8.1946 9.0415 3.0746 0.6446 8.6946 9.6246 3.8846 1.4546 3.0746 8 8 8 8 8 8 8 8 3 8 8 8 8 1 1 2 2 8 9 13 13 14 17 18 20 21 8 11 10 11 9 10 17 18 4 20 21 22 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 266 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000018000000000000003C400000000000000001C000001C00100000000D28C1160433D096C81000A001246264008280292102A00998A0306498882822C0D9D184240868900248C8271080000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butan-2-amine;4-cyclopropyl-6-methyl-N-phenyl-pyrimidin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-butanamine;4-cyclopropyl-6-methyl-N-phenyl-2-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butan-2-amine;4-cyclopropyl-6-methyl-<I>N</I>-phenylpyrimidin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butan-2-amine;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butan-2-amine;4-cyclopropyl-6-methyl-N-phenyl-pyrimidin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-cyclopropyl-6-methyl-pyrimidin-2-yl)-phenyl-amine;sec-butylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H15N3.C4H11N/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12;1-3-4(2)5/h2-6,9,11H,7-8H2,1H3,(H,15,16,17);4H,3,5H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CGXDFCCNUOHFQD-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.21574685 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H26N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)N.CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)N.CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.21574685 22 1 0 1 0 0 0 0 2 -1