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

C29H31F6N7O7 — CID 87504848

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

4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87504848) has the molecular formula C29H31F6N7O7 and a molecular weight of 703.60 g/mol. Its IUPAC name is 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87504848
• Molecular Formula: C29H31F6N7O7
• Molecular Weight: 703.60 g/mol
• Exact Mass: 703.22
• IUPAC Name: 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc2nc(C(=O)Nc3ccc4c(c3)OCCO4)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H29N7O3.2C2HF3O2/c1-14-6-8-17-16(12-14)22(30-18-4-2-3-5-19(18)31-25(26)27)32-23(29-17)24(33)28-15-7-9-20-21(13-15)35-11-10-34-20;2*3-2(4,5)1(6)7/h6-9,12-13,18-19H,2-5,10-11H2,1H3,(H,28,33)(H4,26,27,31)(H,29,30,32);2*(H,6,7)
• InChIKey: HTUOFJZIDLSGOT-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 224.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.60
LogP ≤ 5	4.22
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 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87504848) is 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1ccc2nc(C(=O)Nc3ccc4c(c3)OCCO4)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 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HTUOFJZIDLSGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3.2C2HF3O2/c1-14-6-8-17-16(12-14)22(30-18-4-2-3-5-19(18)31-25(26)27)32-23(29-17)24(33)28-15-7-9-20-21(13-15)35-11-10-34-20;2*3-2(4,5)1(6)7/h6-9,12-13,18-19H,2-5,10-11H2,1H3,(H,28,33)(H4,26,27,31)(H,29,30,32);2*(H,6,7).

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

4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 703.60 g/mol, XLogP of 4.22, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87504848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).