316282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 7 7 7 8 9 5 9 6 14 15 8 9 6 7 8 10 11 12 13 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 6.001 4.269 2.5369 5.135 3.403 3.403 2.5369 4.269 5.135 2.2269 2 2.8469 4.269 2.5369 2 -1.31 -1.31 0.69 0.19 -0.81 0.19 -1.31 0.69 -0.81 -0.7731 -1.62 -1.8469 1.31 1.31 0.38 8 8 8 8 8 8 2 2 4 4 5 6 5 9 8 9 6 8 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 98.2 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 1 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371806300000400000000000000000000000000000000002C0000000000000000018000001C02100000000808C116042FD096481000A001146764008080293112A001582038741880688040C8C01404084810024040200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 2-chloro-4-methyl-pyrimidin-5-amine IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 2-chloro-4-methyl-5-pyrimidinamine IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 2-chloro-4-methylpyrimidin-5-amine IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 2-chloranyl-4-methyl-pyrimidin-5-amine IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 (2-chloro-4-methyl-pyrimidin-5-yl)amine InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C5H6ClN3/c1-3-4(7)2-8-5(6)9-3/h2H,7H2,1H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 RZAKVHVZRSQZEQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.05.21 0.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 143.025025 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C5H6ClN3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 143.57424 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 CC1=NC(=NC=C1N)Cl SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 CC1=NC(=NC=C1N)Cl Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 51.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 143.025025 9 0 0 0 0 0 0 0 1 1