N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-(dimethylamino)benzamide;dihydrochloride

C25H34Cl2N8O — CID 68582880

About N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-(dimethylamino)benzamide;dihydrochloride

N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-(dimethylamino)benzamide;dihydrochloride (PubChem CID 68582880) has the molecular formula C25H34Cl2N8O and a molecular weight of 533.51 g/mol. Its IUPAC name is N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-(dimethylamino)benzamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-(dimethylamino)benzamide;dihydrochloride
• PubChem CID: 68582880
• Molecular Formula: C25H34Cl2N8O
• Molecular Weight: 533.51 g/mol
• Exact Mass: 532.22
• IUPAC Name: N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-(dimethylamino)benzamide;dihydrochloride
• SMILES: Cc1ccc2nc(NC(=O)c3ccccc3N(C)C)nc(N[C@H]3CCCC[C@H]3N=C(N)N)c2c1.Cl.Cl
• InChI: InChI=1S/C25H32N8O.2ClH/c1-15-12-13-18-17(14-15)22(28-19-9-5-6-10-20(19)29-24(26)27)31-25(30-18)32-23(34)16-8-4-7-11-21(16)33(2)3;;/h4,7-8,11-14,19-20H,5-6,9-10H2,1-3H3,(H4,26,27,29)(H2,28,30,31,32,34);2*1H/t19-,20+;;/m0../s1
• InChIKey: LASVLDOYEGSOCR-HUQPAIQZSA-N
• XLogP: 4.10
• TPSA: 134.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	4.10
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'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-(dimethylamino)benzamide;dihydrochloride?

The IUPAC name of N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-(dimethylamino)benzamide;dihydrochloride (CID 68582880) is N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-(dimethylamino)benzamide;dihydrochloride.

What is the SMILES notation for N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-(dimethylamino)benzamide;dihydrochloride?

The canonical SMILES for N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-(dimethylamino)benzamide;dihydrochloride is Cc1ccc2nc(NC(=O)c3ccccc3N(C)C)nc(N[C@H]3CCCC[C@H]3N=C(N)N)c2c1.Cl.Cl.

What is the InChIKey of N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-(dimethylamino)benzamide;dihydrochloride?

The InChIKey is LASVLDOYEGSOCR-HUQPAIQZSA-N. The full InChI is InChI=1S/C25H32N8O.2ClH/c1-15-12-13-18-17(14-15)22(28-19-9-5-6-10-20(19)29-24(26)27)31-25(30-18)32-23(34)16-8-4-7-11-21(16)33(2)3;;/h4,7-8,11-14,19-20H,5-6,9-10H2,1-3H3,(H4,26,27,29)(H2,28,30,31,32,34);2*1H/t19-,20+;;/m0../s1.

What are the key properties of N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-(dimethylamino)benzamide;dihydrochloride?

N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-(dimethylamino)benzamide;dihydrochloride has a molecular weight of 533.51 g/mol, XLogP of 4.10, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-(dimethylamino)benzamide;dihydrochloride is sourced from PubChem (CID 68582880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).