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

C25H33Cl2N7O2 — CID 68582194

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

4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[(4-methoxyphenyl)methyl]-6-methylquinazoline-2-carboxamide;dihydrochloride (PubChem CID 68582194) has the molecular formula C25H33Cl2N7O2 and a molecular weight of 534.49 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[(4-methoxyphenyl)methyl]-6-methylquinazoline-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[(4-methoxyphenyl)methyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
• PubChem CID: 68582194
• Molecular Formula: C25H33Cl2N7O2
• Molecular Weight: 534.49 g/mol
• Exact Mass: 533.21
• IUPAC Name: 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[(4-methoxyphenyl)methyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
• SMILES: COc1ccc(CNC(=O)c2nc(N[C@H]3CCCC[C@H]3N=C(N)N)c3cc(C)ccc3n2)cc1.Cl.Cl
• InChI: InChI=1S/C25H31N7O2.2ClH/c1-15-7-12-19-18(13-15)22(30-20-5-3-4-6-21(20)31-25(26)27)32-23(29-19)24(33)28-14-16-8-10-17(34-2)11-9-16;;/h7-13,20-21H,3-6,14H2,1-2H3,(H,28,33)(H4,26,27,31)(H,29,30,32);2*1H/t20-,21+;;/m0../s1
• InChIKey: BUASVRIOAQMJNW-DDZPGPNZSA-N
• XLogP: 3.72
• TPSA: 140.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.49
LogP ≤ 5	3.72
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 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[(4-methoxyphenyl)methyl]-6-methylquinazoline-2-carboxamide;dihydrochloride?

The IUPAC name of 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[(4-methoxyphenyl)methyl]-6-methylquinazoline-2-carboxamide;dihydrochloride (CID 68582194) is 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[(4-methoxyphenyl)methyl]-6-methylquinazoline-2-carboxamide;dihydrochloride.

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

The canonical SMILES for 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[(4-methoxyphenyl)methyl]-6-methylquinazoline-2-carboxamide;dihydrochloride is COc1ccc(CNC(=O)c2nc(N[C@H]3CCCC[C@H]3N=C(N)N)c3cc(C)ccc3n2)cc1.Cl.Cl.

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

The InChIKey is BUASVRIOAQMJNW-DDZPGPNZSA-N. The full InChI is InChI=1S/C25H31N7O2.2ClH/c1-15-7-12-19-18(13-15)22(30-20-5-3-4-6-21(20)31-25(26)27)32-23(29-19)24(33)28-14-16-8-10-17(34-2)11-9-16;;/h7-13,20-21H,3-6,14H2,1-2H3,(H,28,33)(H4,26,27,31)(H,29,30,32);2*1H/t20-,21+;;/m0../s1.

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

4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[(4-methoxyphenyl)methyl]-6-methylquinazoline-2-carboxamide;dihydrochloride has a molecular weight of 534.49 g/mol, XLogP of 3.72, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[(4-methoxyphenyl)methyl]-6-methylquinazoline-2-carboxamide;dihydrochloride is sourced from PubChem (CID 68582194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).