644401 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 7 7 7 7 7 7 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 2 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 7 13 19 8 14 20 13 14 14 15 13 15 16 9 10 17 11 12 18 21 22 23 24 25 26 27 28 29 30 31 32 16 1 1 1 1 1 1 2 1 2 1 1 2 3 1 1 1 1 1 1 1 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 3.732 7.1962 5.4641 6.3301 4.5981 5.4641 2.866 8.0622 2 2.866 8.9282 8.0622 4.5981 6.3301 5.4641 5.4641 2.866 8.0622 3.732 7.1962 2.31 1.4631 1.69 2.246 2.866 3.486 9.2382 9.4651 8.6182 7.4422 8.0622 8.6822 1.69 1.69 1.69 0.19 0.19 -2.31 1.19 1.19 1.69 0.19 1.69 0.19 1.19 1.19 -0.31 -1.31 1.81 1.81 2.31 2.31 2.2269 2 1.1531 0.19 -0.43 0.19 1.1531 2 2.2269 0.19 -0.43 0.19 8 8 8 8 8 8 3 3 4 4 5 5 13 14 14 15 13 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 237 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07380000000000000000000000000000000000000002C0000000000000000018000001C00100000000828C10304031006C810003004022024000080090000A00100800800008008000008000000000810020000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,6-bis(isopropylamino)-1,3,5-triazine-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,6-bis(propan-2-ylamino)-1,3,5-triazine-2-carbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,6-bis(propan-2-ylamino)-1,3,5-triazine-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,6-bis(propan-2-ylamino)-1,3,5-triazine-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,6-bis(propan-2-ylamino)-1,3,5-triazine-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,6-bis(isopropylamino)-s-triazine-2-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H16N6/c1-6(2)12-9-14-8(5-11)15-10(16-9)13-7(3)4/h6-7H,1-4H3,(H2,12,13,14,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MTXMMWMRQLLESX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 220.14364454 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H16N6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 220.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)NC1=NC(=NC(=N1)C#N)NC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)NC1=NC(=NC(=N1)C#N)NC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 220.14364454 16 0 0 0 0 0 0 0 1 -1