44246365 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 49 16 8 8 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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 12 12 12 13 13 13 15 15 15 17 17 17 18 18 19 19 19 20 20 21 21 22 23 23 24 25 25 25 16 14 22 25 8 11 12 9 13 16 9 11 32 14 16 39 10 26 27 10 14 28 29 15 30 31 17 33 34 19 35 36 18 37 38 20 21 40 41 42 22 43 23 44 24 24 45 46 47 48 49 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 46 47 48 49 2.866 4.5981 2 7.2641 4.5981 6.358 3.732 6.358 5.4641 5.4641 7.2641 8.1282 4.5981 4.5981 8.9962 3.732 3.732 3.732 9.8602 2.866 4.5981 2.866 4.5981 3.732 2 6.7517 5.9534 7.4732 7.875 8.5249 7.7278 6.3509 4.8101 5.2087 8.5994 9.3965 3.52 3.1215 3.1951 10.1723 10.396 9.5482 2.3291 5.135 5.135 3.732 1.38 2 2.62 1.25 4.25 -3.25 2.7708 1.25 1.2153 2.75 3.2847 1.75 2.75 1.7292 3.2742 0.25 3.25 2.7775 1.75 -0.25 -1.25 3.2808 -1.75 -1.75 -2.75 -2.75 -3.25 -4.25 3.7637 3.7544 1.1455 1.8353 3.7506 3.7476 0.5954 -0.3326 0.3577 2.301 2.3041 0.3326 -0.3577 3.06 2.7451 3.5929 3.8166 -1.44 -1.44 -3.06 -3.87 -4.25 -4.87 -4.25 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 9 10 18 18 20 21 22 23 9 16 14 16 10 14 20 21 22 23 24 24 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 551 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB000400000000000000000000000000000000000304080000000000000B10000001E04100000000C04C19806330683C004008C02215250008208002020090888810E08C88C262A84F11B8430202CC11388A84790D0B20E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3-methoxyphenyl)ethyl]-6-propyl-2-thioxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3-methoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3-methoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5<I>H</I>-pyrimido[4,5-d]pyrimidin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3-methoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3-methoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3-methoxyphenyl)ethyl]-6-propyl-2-thioxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H24N4O2S/c1-3-8-21-11-15-16(19-12-21)22(18(25)20-17(15)23)9-7-13-5-4-6-14(10-13)24-2/h4-6,10,19H,3,7-9,11-12H2,1-2H3,(H,20,23,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RGPXWBIXPPHDGT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.16199719 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H24N4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCN1CC2=C(NC1)N(C(=S)NC2=O)CCC3=CC(=CC=C3)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCN1CC2=C(NC1)N(C(=S)NC2=O)CCC3=CC(=CC=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 88.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.16199719 25 0 0 0 0 0 0 0 1 -1