6-(5-amino-2-methylphenyl)-N-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;N-[3-[2-(4-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;2-(4-chlorophenyl)guanidine;N-(4-chlorophenyl)-6-(2-methyl-5-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;(3Z)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidin-4-one;3-methylbenzoic acid

C98H96Cl4F3N21O8 — CID 159089471

IUPAC6-(5-amino-2-methylphenyl)-N-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;N-[3-[2-(4-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;2-(4-chlorophenyl)guanidine;N-(4-chlorophenyl)-6-(2-methyl-5-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;(3Z)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidin-4-one;3-methylbenzoic acid
SMILESCc1ccc(N)cc1N1CCc2nc(Nc3ccc(Cl)cc3)ncc2C1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(Cl)cc3)ncc2C1.Cc1ccc([N+](=O)[O-])cc1N1CCC(=O)/C(=C\N(C)C)C1.Cc1ccc([N+](=O)[O-])cc1N1CCc2nc(Nc3ccc(Cl)cc3)ncc2C1.Cc1cccc(C(=O)O)c1.NC(N)=Nc1ccc(Cl)cc1
InChIInChI=1S/C28H23ClF3N5O.C20H18ClN5O2.C20H20ClN5.C15H19N3O3.C8H8O2.C7H8ClN3/c1-17-5-8-23(34-26(38)18-3-2-4-20(13-18)28(30,31)32)14-25(17)37-12-11-24-19(16-37)15-33-27(36-24)35-22-9-6-21(29)7-10-22;1-13-2-7-17(26(27)28)10-19(13)25-9-8-18-14(12-25)11-22-20(24-18)23-16-5-3-15(21)4-6-16;1-13-2-5-16(22)10-19(13)26-9-8-18-14(12-26)11-23-20(25-18)24-17-6-3-15(21)4-7-17;1-11-4-5-13(18(20)21)8-14(11)17-7-6-15(19)12(10-17)9-16(2)3;1-6-3-2-4-7(5-6)8(9)10;8-5-1-3-6(4-2-5)11-7(9)10/h2-10,13-15H,11-12,16H2,1H3,(H,34,38)(H,33,35,36);2-7,10-11H,8-9,12H2,1H3,(H,22,23,24);2-7,10-11H,8-9,12,22H2,1H3,(H,23,24,25);4-5,8-9H,6-7,10H2,1-3H3;2-5H,1H3,(H,9,10);1-4H,(H4,9,10,11)/b;;;12-9-;;
InChIKeyKBWINGDFQWDCMH-XUXKORCXSA-N
MW1894.79 g/mol
LogP21.06
Rot. Bonds17

About 6-(5-amino-2-methylphenyl)-N-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;N-[3-[2-(4-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;2-(4-chlorophenyl)guanidine;N-(4-chlorophenyl)-6-(2-methyl-5-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;(3Z)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidin-4-one;3-methylbenzoic acid

6-(5-amino-2-methylphenyl)-N-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;N-[3-[2-(4-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;2-(4-chlorophenyl)guanidine;N-(4-chlorophenyl)-6-(2-methyl-5-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;(3Z)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidin-4-one;3-methylbenzoic acid (PubChem CID 159089471) has the molecular formula C98H96Cl4F3N21O8 and a molecular weight of 1894.79 g/mol. Its IUPAC name is 6-(5-amino-2-methylphenyl)-N-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;N-[3-[2-(4-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;2-(4-chlorophenyl)guanidine;N-(4-chlorophenyl)-6-(2-methyl-5-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;(3Z)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidin-4-one;3-methylbenzoic acid.

Molecular Properties

Compound Name6-(5-amino-2-methylphenyl)-N-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;N-[3-[2-(4-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;2-(4-chlorophenyl)guanidine;N-(4-chlorophenyl)-6-(2-methyl-5-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;(3Z)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidin-4-one;3-methylbenzoic acid
PubChem CID159089471
Molecular FormulaC98H96Cl4F3N21O8
Molecular Weight1894.79 g/mol
Exact Mass1891.65
IUPAC Name6-(5-amino-2-methylphenyl)-N-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;N-[3-[2-(4-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;2-(4-chlorophenyl)guanidine;N-(4-chlorophenyl)-6-(2-methyl-5-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;(3Z)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidin-4-one;3-methylbenzoic acid
SMILESCc1ccc(N)cc1N1CCc2nc(Nc3ccc(Cl)cc3)ncc2C1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(Cl)cc3)ncc2C1.Cc1ccc([N+](=O)[O-])cc1N1CCC(=O)/C(=C\N(C)C)C1.Cc1ccc([N+](=O)[O-])cc1N1CCc2nc(Nc3ccc(Cl)cc3)ncc2C1.Cc1cccc(C(=O)O)c1.NC(N)=Nc1ccc(Cl)cc1
InChIInChI=1S/C28H23ClF3N5O.C20H18ClN5O2.C20H20ClN5.C15H19N3O3.C8H8O2.C7H8ClN3/c1-17-5-8-23(34-26(38)18-3-2-4-20(13-18)28(30,31)32)14-25(17)37-12-11-24-19(16-37)15-33-27(36-24)35-22-9-6-21(29)7-10-22;1-13-2-7-17(26(27)28)10-19(13)25-9-8-18-14(12-25)11-22-20(24-18)23-16-5-3-15(21)4-6-16;1-13-2-5-16(22)10-19(13)26-9-8-18-14(12-26)11-23-20(25-18)24-17-6-3-15(21)4-7-17;1-11-4-5-13(18(20)21)8-14(11)17-7-6-15(19)12(10-17)9-16(2)3;1-6-3-2-4-7(5-6)8(9)10;8-5-1-3-6(4-2-5)11-7(9)10/h2-10,13-15H,11-12,16H2,1H3,(H,34,38)(H,33,35,36);2-7,10-11H,8-9,12H2,1H3,(H,22,23,24);2-7,10-11H,8-9,12,22H2,1H3,(H,23,24,25);4-5,8-9H,6-7,10H2,1-3H3;2-5H,1H3,(H,9,10);1-4H,(H4,9,10,11)/b;;;12-9-;;
InChIKeyKBWINGDFQWDCMH-XUXKORCXSA-N
XLogP21.06
TPSA389.80 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms134
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001894.79
LogP ≤ 521.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 6-(5-amino-2-methylphenyl)-N-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;N-[3-[2-(4-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;2-(4-chlorophenyl)guanidine;N-(4-chlorophenyl)-6-(2-methyl-5-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;(3Z)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidin-4-one;3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-2-methylphenyl)-N-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;N-[3-[2-(4-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;2-(4-chlorophenyl)guanidine;N-(4-chlorophenyl)-6-(2-methyl-5-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;(3Z)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidin-4-one;3-methylbenzoic acid?
The IUPAC name of 6-(5-amino-2-methylphenyl)-N-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;N-[3-[2-(4-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;2-(4-chlorophenyl)guanidine;N-(4-chlorophenyl)-6-(2-methyl-5-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;(3Z)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidin-4-one;3-methylbenzoic acid (CID 159089471) is 6-(5-amino-2-methylphenyl)-N-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;N-[3-[2-(4-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;2-(4-chlorophenyl)guanidine;N-(4-chlorophenyl)-6-(2-methyl-5-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;(3Z)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidin-4-one;3-methylbenzoic acid.
What is the SMILES notation for 6-(5-amino-2-methylphenyl)-N-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;N-[3-[2-(4-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;2-(4-chlorophenyl)guanidine;N-(4-chlorophenyl)-6-(2-methyl-5-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;(3Z)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidin-4-one;3-methylbenzoic acid?
The canonical SMILES for 6-(5-amino-2-methylphenyl)-N-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;N-[3-[2-(4-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;2-(4-chlorophenyl)guanidine;N-(4-chlorophenyl)-6-(2-methyl-5-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;(3Z)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidin-4-one;3-methylbenzoic acid is Cc1ccc(N)cc1N1CCc2nc(Nc3ccc(Cl)cc3)ncc2C1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(Cl)cc3)ncc2C1.Cc1ccc([N+](=O)[O-])cc1N1CCC(=O)/C(=C\N(C)C)C1.Cc1ccc([N+](=O)[O-])cc1N1CCc2nc(Nc3ccc(Cl)cc3)ncc2C1.Cc1cccc(C(=O)O)c1.NC(N)=Nc1ccc(Cl)cc1.
What is the InChIKey of 6-(5-amino-2-methylphenyl)-N-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;N-[3-[2-(4-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;2-(4-chlorophenyl)guanidine;N-(4-chlorophenyl)-6-(2-methyl-5-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;(3Z)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidin-4-one;3-methylbenzoic acid?
The InChIKey is KBWINGDFQWDCMH-XUXKORCXSA-N. The full InChI is InChI=1S/C28H23ClF3N5O.C20H18ClN5O2.C20H20ClN5.C15H19N3O3.C8H8O2.C7H8ClN3/c1-17-5-8-23(34-26(38)18-3-2-4-20(13-18)28(30,31)32)14-25(17)37-12-11-24-19(16-37)15-33-27(36-24)35-22-9-6-21(29)7-10-22;1-13-2-7-17(26(27)28)10-19(13)25-9-8-18-14(12-25)11-22-20(24-18)23-16-5-3-15(21)4-6-16;1-13-2-5-16(22)10-19(13)26-9-8-18-14(12-26)11-23-20(25-18)24-17-6-3-15(21)4-7-17;1-11-4-5-13(18(20)21)8-14(11)17-7-6-15(19)12(10-17)9-16(2)3;1-6-3-2-4-7(5-6)8(9)10;8-5-1-3-6(4-2-5)11-7(9)10/h2-10,13-15H,11-12,16H2,1H3,(H,34,38)(H,33,35,36);2-7,10-11H,8-9,12H2,1H3,(H,22,23,24);2-7,10-11H,8-9,12,22H2,1H3,(H,23,24,25);4-5,8-9H,6-7,10H2,1-3H3;2-5H,1H3,(H,9,10);1-4H,(H4,9,10,11)/b;;;12-9-;;.
What are the key properties of 6-(5-amino-2-methylphenyl)-N-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;N-[3-[2-(4-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;2-(4-chlorophenyl)guanidine;N-(4-chlorophenyl)-6-(2-methyl-5-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;(3Z)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidin-4-one;3-methylbenzoic acid?
6-(5-amino-2-methylphenyl)-N-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;N-[3-[2-(4-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;2-(4-chlorophenyl)guanidine;N-(4-chlorophenyl)-6-(2-methyl-5-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;(3Z)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidin-4-one;3-methylbenzoic acid has a molecular weight of 1894.79 g/mol, XLogP of 21.06, 17 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-2-methylphenyl)-N-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;N-[3-[2-(4-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;2-(4-chlorophenyl)guanidine;N-(4-chlorophenyl)-6-(2-methyl-5-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;(3Z)-3-(dimethylaminomethylidene)-1-(2-methyl-5-nitrophenyl)piperidin-4-one;3-methylbenzoic acid is sourced from PubChem (CID 159089471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).