N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C30H33F6N7O7 — CID 87505155

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87505155) has the molecular formula C30H33F6N7O7 and a molecular weight of 717.62 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87505155
• Molecular Formula: C30H33F6N7O7
• Molecular Weight: 717.62 g/mol
• Exact Mass: 717.23
• IUPAC Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc2nc(C(=O)NCCc3ccc4c(c3)OCO4)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H31N7O3.2C2HF3O2/c1-15-6-8-18-17(12-15)23(31-19-4-2-3-5-20(19)32-26(27)28)33-24(30-18)25(34)29-11-10-16-7-9-21-22(13-16)36-14-35-21;2*3-2(4,5)1(6)7/h6-9,12-13,19-20H,2-5,10-11,14H2,1H3,(H,29,34)(H4,27,28,32)(H,30,31,33);2*(H,6,7)
• InChIKey: UBPODTRMIKLREC-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 224.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.62
LogP ≤ 5	3.90
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 N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87505155) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1ccc2nc(C(=O)NCCc3ccc4c(c3)OCO4)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is UBPODTRMIKLREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3.2C2HF3O2/c1-15-6-8-18-17(12-15)23(31-19-4-2-3-5-20(19)32-26(27)28)33-24(30-18)25(34)29-11-10-16-7-9-21-22(13-16)36-14-35-21;2*3-2(4,5)1(6)7/h6-9,12-13,19-20H,2-5,10-11,14H2,1H3,(H,29,34)(H4,27,28,32)(H,30,31,33);2*(H,6,7).

What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 717.62 g/mol, XLogP of 3.90, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87505155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).