68531486 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 53 7 7 7 7 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 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 10 13 13 14 14 15 15 16 16 17 17 18 10 9 12 11 12 12 13 24 11 25 26 7 8 9 19 8 20 21 22 23 10 11 14 15 16 27 17 28 18 29 18 30 31 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 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 3 4.732 5.5981 6.4641 4.732 3 2 2.5 3.866 3.866 4.732 5.5981 7.3301 8.1962 7.3301 9.0622 8.1962 9.0622 2.8395 1.8923 1.4174 2.025 2.975 6.4641 5.269 4.1951 8.1962 6.7932 9.5991 8.1962 9.5991 0.778 -1.222 0.278 -1.222 1.778 -1.222 -1.222 -2.088 -0.722 0.278 0.778 -0.722 -0.722 -1.222 0.278 -0.722 0.778 0.278 -0.6231 -0.6114 -1.434 -2.4865 -2.4865 -1.842 2.088 2.088 -1.842 0.588 -1.032 1.398 0.588 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 9 10 13 13 14 15 16 17 9 12 11 12 10 11 14 15 16 17 18 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 278 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07380000002000000000000000018000000000000003C400000000000000001C000001C00300000000D0883160031F096C81000A001266264008280292102A0099820306498882822C0D9D184240868900248C8271000000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-cyclopropyl-5-iodo-N2-phenyl-pyrimidine-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-cyclopropyl-5-iodo-N2-phenylpyrimidine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-cyclopropyl-5-iodo-2-<I>N</I>-phenylpyrimidine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-cyclopropyl-5-iodo-2-N-phenylpyrimidine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-cyclopropyl-5-iodanyl-N2-phenyl-pyrimidine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-amino-6-cyclopropyl-5-iodo-pyrimidin-2-yl)-phenyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H13IN4/c14-10-11(8-6-7-8)17-13(18-12(10)15)16-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,15,16,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OUVFXYPIJKGSGY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.01849 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H13IN4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC1C2=C(C(=NC(=N2)NC3=CC=CC=C3)N)I SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC1C2=C(C(=NC(=N2)NC3=CC=CC=C3)N)I 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 2021.05.07 352.01849 18 0 0 0 0 0 0 0 1 -1