4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-6-methyl-N-(2,2,2-trifluoroethyl)quinazoline-2-carboxamide;dihydrochloride

C20H28Cl2F3N7O2 — CID 87542154

About 4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-6-methyl-N-(2,2,2-trifluoroethyl)quinazoline-2-carboxamide;dihydrochloride

4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-6-methyl-N-(2,2,2-trifluoroethyl)quinazoline-2-carboxamide;dihydrochloride (PubChem CID 87542154) has the molecular formula C20H28Cl2F3N7O2 and a molecular weight of 526.39 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-6-methyl-N-(2,2,2-trifluoroethyl)quinazoline-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-6-methyl-N-(2,2,2-trifluoroethyl)quinazoline-2-carboxamide;dihydrochloride
• PubChem CID: 87542154
• Molecular Formula: C20H28Cl2F3N7O2
• Molecular Weight: 526.39 g/mol
• Exact Mass: 525.16
• IUPAC Name: 4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-6-methyl-N-(2,2,2-trifluoroethyl)quinazoline-2-carboxamide;dihydrochloride
• SMILES: CON/C(N)=N/[C@@H]1CCCC[C@@H]1Nc1nc(C(=O)NCC(F)(F)F)nc2ccc(C)cc12.Cl.Cl
• InChI: InChI=1S/C20H26F3N7O2.2ClH/c1-11-7-8-13-12(9-11)16(29-17(26-13)18(31)25-10-20(21,22)23)27-14-5-3-4-6-15(14)28-19(24)30-32-2;;/h7-9,14-15H,3-6,10H2,1-2H3,(H,25,31)(H3,24,28,30)(H,26,27,29);2*1H/t14-,15+;;/m0../s1
• InChIKey: OUEPSACCFKRUCB-FZMMWMHASA-N
• XLogP: 3.26
• TPSA: 126.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.39
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-6-methyl-N-(2,2,2-trifluoroethyl)quinazoline-2-carboxamide;dihydrochloride?

The IUPAC name of 4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-6-methyl-N-(2,2,2-trifluoroethyl)quinazoline-2-carboxamide;dihydrochloride (CID 87542154) is 4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-6-methyl-N-(2,2,2-trifluoroethyl)quinazoline-2-carboxamide;dihydrochloride.

What is the SMILES notation for 4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-6-methyl-N-(2,2,2-trifluoroethyl)quinazoline-2-carboxamide;dihydrochloride?

The canonical SMILES for 4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-6-methyl-N-(2,2,2-trifluoroethyl)quinazoline-2-carboxamide;dihydrochloride is CON/C(N)=N/[C@@H]1CCCC[C@@H]1Nc1nc(C(=O)NCC(F)(F)F)nc2ccc(C)cc12.Cl.Cl.

What is the InChIKey of 4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-6-methyl-N-(2,2,2-trifluoroethyl)quinazoline-2-carboxamide;dihydrochloride?

The InChIKey is OUEPSACCFKRUCB-FZMMWMHASA-N. The full InChI is InChI=1S/C20H26F3N7O2.2ClH/c1-11-7-8-13-12(9-11)16(29-17(26-13)18(31)25-10-20(21,22)23)27-14-5-3-4-6-15(14)28-19(24)30-32-2;;/h7-9,14-15H,3-6,10H2,1-2H3,(H,25,31)(H3,24,28,30)(H,26,27,29);2*1H/t14-,15+;;/m0../s1.

What are the key properties of 4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-6-methyl-N-(2,2,2-trifluoroethyl)quinazoline-2-carboxamide;dihydrochloride?

4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-6-methyl-N-(2,2,2-trifluoroethyl)quinazoline-2-carboxamide;dihydrochloride has a molecular weight of 526.39 g/mol, XLogP of 3.26, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-6-methyl-N-(2,2,2-trifluoroethyl)quinazoline-2-carboxamide;dihydrochloride is sourced from PubChem (CID 87542154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).