N-(4-bromophenyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride

C23H28BrCl2N7O — CID 68581739

About N-(4-bromophenyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride

N-(4-bromophenyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride (PubChem CID 68581739) has the molecular formula C23H28BrCl2N7O and a molecular weight of 569.34 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
• PubChem CID: 68581739
• Molecular Formula: C23H28BrCl2N7O
• Molecular Weight: 569.34 g/mol
• Exact Mass: 567.09
• IUPAC Name: N-(4-bromophenyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
• SMILES: Cc1ccc2nc(C(=O)Nc3ccc(Br)cc3)nc(N[C@H]3CCCCC3N=C(N)N)c2c1.Cl.Cl
• InChI: InChI=1S/C23H26BrN7O.2ClH/c1-13-6-11-17-16(12-13)20(29-18-4-2-3-5-19(18)30-23(25)26)31-21(28-17)22(32)27-15-9-7-14(24)8-10-15;;/h6-12,18-19H,2-5H2,1H3,(H,27,32)(H4,25,26,30)(H,28,29,31);2*1H/t18-,19?;;/m0../s1
• InChIKey: HAVYUNQHLLVVHX-XMWICJOTSA-N
• XLogP: 4.79
• TPSA: 131.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.34
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-bromophenyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride?

The IUPAC name of N-(4-bromophenyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride (CID 68581739) is N-(4-bromophenyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride.

What is the SMILES notation for N-(4-bromophenyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride?

The canonical SMILES for N-(4-bromophenyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride is Cc1ccc2nc(C(=O)Nc3ccc(Br)cc3)nc(N[C@H]3CCCCC3N=C(N)N)c2c1.Cl.Cl.

What is the InChIKey of N-(4-bromophenyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride?

The InChIKey is HAVYUNQHLLVVHX-XMWICJOTSA-N. The full InChI is InChI=1S/C23H26BrN7O.2ClH/c1-13-6-11-17-16(12-13)20(29-18-4-2-3-5-19(18)30-23(25)26)31-21(28-17)22(32)27-15-9-7-14(24)8-10-15;;/h6-12,18-19H,2-5H2,1H3,(H,27,32)(H4,25,26,30)(H,28,29,31);2*1H/t18-,19?;;/m0../s1.

What are the key properties of N-(4-bromophenyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride?

N-(4-bromophenyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride has a molecular weight of 569.34 g/mol, XLogP of 4.79, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride is sourced from PubChem (CID 68581739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).