ethyl 3-(4-chlorophenyl)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)

C32H36ClF6N7O7 — CID 87505240

About ethyl 3-(4-chlorophenyl)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)

ethyl 3-(4-chlorophenyl)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87505240) has the molecular formula C32H36ClF6N7O7 and a molecular weight of 780.12 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: ethyl 3-(4-chlorophenyl)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87505240
• Molecular Formula: C32H36ClF6N7O7
• Molecular Weight: 780.12 g/mol
• Exact Mass: 779.23
• IUPAC Name: ethyl 3-(4-chlorophenyl)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOC(=O)C(Cc1ccc(Cl)cc1)NC(=O)c1nc(NC2CCCCC2N=C(N)N)c2cc(C)ccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H34ClN7O3.2C2HF3O2/c1-3-39-27(38)23(15-17-9-11-18(29)12-10-17)34-26(37)25-32-20-13-8-16(2)14-19(20)24(36-25)33-21-6-4-5-7-22(21)35-28(30)31;2*3-2(4,5)1(6)7/h8-14,21-23H,3-7,15H2,1-2H3,(H,34,37)(H4,30,31,35)(H,32,33,36);2*(H,6,7)
• InChIKey: MWYJFAKLYZIGCF-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 232.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.12
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of ethyl 3-(4-chlorophenyl)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid) (CID 87505240) is ethyl 3-(4-chlorophenyl)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for ethyl 3-(4-chlorophenyl)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for ethyl 3-(4-chlorophenyl)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid) is CCOC(=O)C(Cc1ccc(Cl)cc1)NC(=O)c1nc(NC2CCCCC2N=C(N)N)c2cc(C)ccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of ethyl 3-(4-chlorophenyl)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MWYJFAKLYZIGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN7O3.2C2HF3O2/c1-3-39-27(38)23(15-17-9-11-18(29)12-10-17)34-26(37)25-32-20-13-8-16(2)14-19(20)24(36-25)33-21-6-4-5-7-22(21)35-28(30)31;2*3-2(4,5)1(6)7/h8-14,21-23H,3-7,15H2,1-2H3,(H,34,37)(H4,30,31,35)(H,32,33,36);2*(H,6,7).

What are the key properties of ethyl 3-(4-chlorophenyl)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)?

ethyl 3-(4-chlorophenyl)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 780.12 g/mol, XLogP of 4.76, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(4-chlorophenyl)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87505240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).