69200760 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 50 51 52 8 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 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 13 14 14 15 15 15 17 17 18 18 19 19 20 21 21 22 22 24 24 25 26 26 26 27 27 27 28 28 28 13 23 27 20 9 12 13 8 10 30 9 16 16 25 9 11 29 15 31 32 33 34 35 17 18 14 16 19 20 36 37 21 38 22 39 24 40 26 23 41 23 42 25 43 44 45 46 47 28 48 49 50 51 52 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 5 9 11 29 3 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 50 51 52 4.666 8.9962 8.9962 5.5321 6.3981 4.666 2.9061 6.3981 5.5321 7.2641 7.2641 6.3981 4.666 3.8 7.2641 3.8 6.3981 7.2641 2.9061 8.1301 7.2641 8.1301 8.1301 2 2 8.1301 8.9962 9.8622 6.935 5.8612 7.8747 7.4762 7.5741 7.801 6.9541 6.6535 7.0521 5.8612 7.2641 2.9132 7.2641 8.6671 1.4643 1.4643 7.5101 8.1301 8.7501 8.7841 8.3856 10.1722 10.3991 9.5522 2.5 3 -3 1 -1.5 -0.5 -0.5347 -0.5 0 -2 0 1.5 1.5 1 -3 0 2.5 1 1.5347 -3.5 3 1.5 2.5 1.0208 -0.0208 -4.5 4 4.5 -0.81 -1.81 -2.1077 -1.4174 -0.5369 0.31 0.5369 -2.8923 -3.5826 2.81 0.38 2.1546 3.62 1.19 1.3329 -0.3329 -4.5 -5.12 -4.5 4.5826 3.8923 3.9631 4.81 5.0369 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 7 8 12 12 13 14 14 17 18 19 21 22 24 9 13 9 16 16 25 11 17 18 14 16 19 21 22 24 23 23 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 586 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C408000000000000081C000001E00100000000C2CE19A063FF693C81400A802B777740082882935222009D8A13E6CD88C66FAC4FD9B9639A8E4D413C8E9E7B841000C00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-ethoxyphenyl)-2-[1-(3-oxobutylamino)ethyl]pyrido[2,3-d]pyrimidin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-ethoxyphenyl)-2-[1-(3-oxobutylamino)ethyl]-4-pyrido[2,3-d]pyrimidinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-ethoxyphenyl)-2-[1-(3-oxobutylamino)ethyl]pyrido[2,3-d]pyrimidin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-ethoxyphenyl)-2-[1-(3-oxobutylamino)ethyl]pyrido[2,3-d]pyrimidin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-ethoxyphenyl)-2-[1-(3-oxidanylidenebutylamino)ethyl]pyrido[2,3-d]pyrimidin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[1-(3-ketobutylamino)ethyl]-3-p-phenetyl-pyrido[2,3-d]pyrimidin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H24N4O3/c1-4-28-17-9-7-16(8-10-17)25-20(15(3)22-13-11-14(2)26)24-19-18(21(25)27)6-5-12-23-19/h5-10,12,15,22H,4,11,13H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MAQYHIRQYRZKAH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.18484064 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H24N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=CC=C3)N=C2C(C)NCCC(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=CC=C3)N=C2C(C)NCCC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 83.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.18484064 28 1 0 1 0 0 0 0 1 -1