2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(6E)-6-(dimethylaminomethylidene)-2-(methylamino)-7,8-dihydroquinazolin-5-one;methane;14-[(4-methoxyphenyl)methyl]-N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-(methylamino)-7,8-dihydro-6H-quinazolin-5-one;2-methylguanidine;N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2,2,2-trifluoroacetic acid

C81H101F3N26O8 — CID 161328138

About 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(6E)-6-(dimethylaminomethylidene)-2-(methylamino)-7,8-dihydroquinazolin-5-one;methane;14-[(4-methoxyphenyl)methyl]-N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-(methylamino)-7,8-dihydro-6H-quinazolin-5-one;2-methylguanidine;N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2,2,2-trifluoroacetic acid

2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(6E)-6-(dimethylaminomethylidene)-2-(methylamino)-7,8-dihydroquinazolin-5-one;methane;14-[(4-methoxyphenyl)methyl]-N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-(methylamino)-7,8-dihydro-6H-quinazolin-5-one;2-methylguanidine;N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 161328138) has the molecular formula C81H101F3N26O8 and a molecular weight of 1623.87 g/mol. Its IUPAC name is 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(6E)-6-(dimethylaminomethylidene)-2-(methylamino)-7,8-dihydroquinazolin-5-one;methane;14-[(4-methoxyphenyl)methyl]-N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-(methylamino)-7,8-dihydro-6H-quinazolin-5-one;2-methylguanidine;N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(6E)-6-(dimethylaminomethylidene)-2-(methylamino)-7,8-dihydroquinazolin-5-one;methane;14-[(4-methoxyphenyl)methyl]-N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-(methylamino)-7,8-dihydro-6H-quinazolin-5-one;2-methylguanidine;N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 161328138
• Molecular Formula: C81H101F3N26O8
• Molecular Weight: 1623.87 g/mol
• Exact Mass: 1622.82
• IUPAC Name: 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(6E)-6-(dimethylaminomethylidene)-2-(methylamino)-7,8-dihydroquinazolin-5-one;methane;14-[(4-methoxyphenyl)methyl]-N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-(methylamino)-7,8-dihydro-6H-quinazolin-5-one;2-methylguanidine;N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2,2,2-trifluoroacetic acid
• SMILES: C.C.CN(C)C=C1C(=O)CCCC1=O.CN=C(N)N.CNc1ncc2c(n1)CC/C(=C\N(C)C)C2=O.CNc1ncc2c(n1)CCCC2=O.CNc1ncc2c(n1)CCc1cnc3[nH]ncc3c1-2.CNc1ncc2c(n1)CCc1cnc3c(cnn3Cc3ccc(OC)cc3)c1-2.COc1ccc(Cn2nccc2N)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H20N6O.C13H12N6.C12H16N4O.C11H13N3O.C9H11N3O.C9H13NO2.C2HF3O2.C2H7N3.2CH4/c1-22-21-24-10-16-18(26-21)8-5-14-9-23-20-17(19(14)16)11-25-27(20)12-13-3-6-15(28-2)7-4-13;1-14-13-16-5-8-10(18-13)3-2-7-4-15-12-9(11(7)8)6-17-19-12;1-13-12-14-6-9-10(15-12)5-4-8(11(9)17)7-16(2)3;1-15-10-4-2-9(3-5-10)8-14-11(12)6-7-13-14;1-10-9-11-5-6-7(12-9)3-2-4-8(6)13;1-10(2)6-7-8(11)4-3-5-9(7)12;3-2(4,5)1(6)7;1-5-2(3)4;;/h3-4,6-7,9-11H,5,8,12H2,1-2H3,(H,22,24,26);4-6H,2-3H2,1H3,(H,14,16,18)(H,15,17,19);6-7H,4-5H2,1-3H3,(H,13,14,15);2-7H,8,12H2,1H3;5H,2-4H2,1H3,(H,10,11,12);6H,3-5H2,1-2H3;(H,6,7);1H3,(H4,3,4,5);2*1H4/b;;8-7+
• InChIKey: DGIYEHBYEJCMNR-JNMQHQGSSA-N
• XLogP: 9.84
• TPSA: 462.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1623.87
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(6E)-6-(dimethylaminomethylidene)-2-(methylamino)-7,8-dihydroquinazolin-5-one;methane;14-[(4-methoxyphenyl)methyl]-N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-(methylamino)-7,8-dihydro-6H-quinazolin-5-one;2-methylguanidine;N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(6E)-6-(dimethylaminomethylidene)-2-(methylamino)-7,8-dihydroquinazolin-5-one;methane;14-[(4-methoxyphenyl)methyl]-N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-(methylamino)-7,8-dihydro-6H-quinazolin-5-one;2-methylguanidine;N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2,2,2-trifluoroacetic acid (CID 161328138) is 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(6E)-6-(dimethylaminomethylidene)-2-(methylamino)-7,8-dihydroquinazolin-5-one;methane;14-[(4-methoxyphenyl)methyl]-N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-(methylamino)-7,8-dihydro-6H-quinazolin-5-one;2-methylguanidine;N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(6E)-6-(dimethylaminomethylidene)-2-(methylamino)-7,8-dihydroquinazolin-5-one;methane;14-[(4-methoxyphenyl)methyl]-N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-(methylamino)-7,8-dihydro-6H-quinazolin-5-one;2-methylguanidine;N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(6E)-6-(dimethylaminomethylidene)-2-(methylamino)-7,8-dihydroquinazolin-5-one;methane;14-[(4-methoxyphenyl)methyl]-N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-(methylamino)-7,8-dihydro-6H-quinazolin-5-one;2-methylguanidine;N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2,2,2-trifluoroacetic acid is C.C.CN(C)C=C1C(=O)CCCC1=O.CN=C(N)N.CNc1ncc2c(n1)CC/C(=C\N(C)C)C2=O.CNc1ncc2c(n1)CCCC2=O.CNc1ncc2c(n1)CCc1cnc3[nH]ncc3c1-2.CNc1ncc2c(n1)CCc1cnc3c(cnn3Cc3ccc(OC)cc3)c1-2.COc1ccc(Cn2nccc2N)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(6E)-6-(dimethylaminomethylidene)-2-(methylamino)-7,8-dihydroquinazolin-5-one;methane;14-[(4-methoxyphenyl)methyl]-N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-(methylamino)-7,8-dihydro-6H-quinazolin-5-one;2-methylguanidine;N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2,2,2-trifluoroacetic acid?

The InChIKey is DGIYEHBYEJCMNR-JNMQHQGSSA-N. The full InChI is InChI=1S/C21H20N6O.C13H12N6.C12H16N4O.C11H13N3O.C9H11N3O.C9H13NO2.C2HF3O2.C2H7N3.2CH4/c1-22-21-24-10-16-18(26-21)8-5-14-9-23-20-17(19(14)16)11-25-27(20)12-13-3-6-15(28-2)7-4-13;1-14-13-16-5-8-10(18-13)3-2-7-4-15-12-9(11(7)8)6-17-19-12;1-13-12-14-6-9-10(15-12)5-4-8(11(9)17)7-16(2)3;1-15-10-4-2-9(3-5-10)8-14-11(12)6-7-13-14;1-10-9-11-5-6-7(12-9)3-2-4-8(6)13;1-10(2)6-7-8(11)4-3-5-9(7)12;3-2(4,5)1(6)7;1-5-2(3)4;;/h3-4,6-7,9-11H,5,8,12H2,1-2H3,(H,22,24,26);4-6H,2-3H2,1H3,(H,14,16,18)(H,15,17,19);6-7H,4-5H2,1-3H3,(H,13,14,15);2-7H,8,12H2,1H3;5H,2-4H2,1H3,(H,10,11,12);6H,3-5H2,1-2H3;(H,6,7);1H3,(H4,3,4,5);2*1H4/b;;8-7+;;;;;;;.

What are the key properties of 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(6E)-6-(dimethylaminomethylidene)-2-(methylamino)-7,8-dihydroquinazolin-5-one;methane;14-[(4-methoxyphenyl)methyl]-N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-(methylamino)-7,8-dihydro-6H-quinazolin-5-one;2-methylguanidine;N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2,2,2-trifluoroacetic acid?

2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(6E)-6-(dimethylaminomethylidene)-2-(methylamino)-7,8-dihydroquinazolin-5-one;methane;14-[(4-methoxyphenyl)methyl]-N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-(methylamino)-7,8-dihydro-6H-quinazolin-5-one;2-methylguanidine;N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1623.87 g/mol, XLogP of 9.84, 12 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(6E)-6-(dimethylaminomethylidene)-2-(methylamino)-7,8-dihydroquinazolin-5-one;methane;14-[(4-methoxyphenyl)methyl]-N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-(methylamino)-7,8-dihydro-6H-quinazolin-5-one;2-methylguanidine;N-methyl-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161328138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).