66491876 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 8 8 7 7 7 7 6 6 6 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 10 10 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 26 27 27 27 20 26 12 9 11 28 11 14 30 9 15 11 12 8 9 12 10 13 16 17 15 29 18 19 31 21 32 22 33 23 34 24 35 23 24 25 36 25 37 38 39 40 27 41 42 43 44 45 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 2 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 33 34 35 36 37 38 39 40 41 42 43 44 45 9.8622 4.666 4.666 6.3981 2.9061 5.5321 3.8 2.9061 3.8 2.9176 5.5321 4.666 2 7.2641 2 3.7894 2.0574 7.2641 8.1301 8.9962 3.8009 2.069 8.1301 8.9962 2.9408 10.7282 11.5942 4.666 1.4643 6.3981 1.4643 4.3227 1.517 6.7272 8.1301 4.3414 1.5357 8.1301 9.5331 2.9479 10.3297 11.1267 11.9042 12.1312 11.2842 -0.2072 0.7928 -2.2072 -2.2072 -2.2419 -0.7072 -0.7072 -0.1726 -1.7072 0.8274 -1.7072 -0.2072 -0.6864 -1.7072 -1.728 1.3173 1.3373 -0.7072 -2.2072 -0.7072 2.3172 2.3373 -0.2072 -1.7072 2.8272 -0.7072 -0.2072 -2.8272 -0.3743 -2.8272 -2.0401 1.0011 1.0336 -0.3972 -2.8272 2.621 2.6535 0.4128 -2.0172 3.4472 -1.1822 -1.1822 -0.7442 0.1028 0.3297 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 6 7 7 7 8 10 10 13 14 14 16 17 18 19 20 20 21 22 9 11 9 15 11 12 8 9 12 13 16 17 15 18 19 21 22 23 24 23 24 25 25 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 538 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C608100000000000081D000001E00100000000C0CE19A063FF692C81400A8023777740082882935222009D8213E6CD88C267AC4FD9B8639A8ECD013C8E967B8C9C08E80400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-ethoxyanilino)-5-phenyl-1H-pyrido[2,3-d]pyrimidin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-ethoxyanilino)-5-phenyl-1H-pyrido[2,3-d]pyrimidin-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-ethoxyanilino)-5-phenyl-1<I>H</I>-pyrido[2,3-d]pyrimidin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-ethoxyanilino)-5-phenyl-1H-pyrido[2,3-d]pyrimidin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-ethoxyphenyl)amino]-5-phenyl-1H-pyrido[2,3-d]pyrimidin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-phenyl-2-(p-phenetidino)-1H-pyrido[2,3-d]pyrimidin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H18N4O2/c1-2-27-16-10-8-15(9-11-16)23-21-24-19-18(20(26)25-21)17(12-13-22-19)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H2,22,23,24,25,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UVNUDEJZUGYKMT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.14297583 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H18N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=C(C=C1)NC2=NC(=O)C3=C(C=CN=C3N2)C4=CC=CC=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=C(C=C1)NC2=NC(=O)C3=C(C=CN=C3N2)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 75.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.14297583 27 0 0 0 0 0 0 0 1 -1