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

C26H35Cl2N7O2 — CID 68584092

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

4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-6-methylquinazoline-2-carboxamide;dihydrochloride (PubChem CID 68584092) has the molecular formula C26H35Cl2N7O2 and a molecular weight of 548.52 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-6-methylquinazoline-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
• PubChem CID: 68584092
• Molecular Formula: C26H35Cl2N7O2
• Molecular Weight: 548.52 g/mol
• Exact Mass: 547.22
• IUPAC Name: 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
• SMILES: COc1ccc(CCNC(=O)c2nc(N[C@H]3CCCC[C@H]3N=C(N)N)c3cc(C)ccc3n2)cc1.Cl.Cl
• InChI: InChI=1S/C26H33N7O2.2ClH/c1-16-7-12-20-19(15-16)23(31-21-5-3-4-6-22(21)32-26(27)28)33-24(30-20)25(34)29-14-13-17-8-10-18(35-2)11-9-17;;/h7-12,15,21-22H,3-6,13-14H2,1-2H3,(H,29,34)(H4,27,28,32)(H,30,31,33);2*1H/t21-,22+;;/m0../s1
• InChIKey: XNKDNJCLKZSMSP-VSIGASKDSA-N
• XLogP: 3.76
• TPSA: 140.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.52
LogP ≤ 5	3.76
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-[2-(4-methoxyphenyl)ethyl]-6-methylquinazoline-2-carboxamide;dihydrochloride?

The IUPAC name of 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-6-methylquinazoline-2-carboxamide;dihydrochloride (CID 68584092) is 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-6-methylquinazoline-2-carboxamide;dihydrochloride.

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

The canonical SMILES for 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-6-methylquinazoline-2-carboxamide;dihydrochloride is COc1ccc(CCNC(=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-[2-(4-methoxyphenyl)ethyl]-6-methylquinazoline-2-carboxamide;dihydrochloride?

The InChIKey is XNKDNJCLKZSMSP-VSIGASKDSA-N. The full InChI is InChI=1S/C26H33N7O2.2ClH/c1-16-7-12-20-19(15-16)23(31-21-5-3-4-6-22(21)32-26(27)28)33-24(30-20)25(34)29-14-13-17-8-10-18(35-2)11-9-17;;/h7-12,15,21-22H,3-6,13-14H2,1-2H3,(H,29,34)(H4,27,28,32)(H,30,31,33);2*1H/t21-,22+;;/m0../s1.

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

4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-6-methylquinazoline-2-carboxamide;dihydrochloride has a molecular weight of 548.52 g/mol, XLogP of 3.76, 8 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-[2-(4-methoxyphenyl)ethyl]-6-methylquinazoline-2-carboxamide;dihydrochloride is sourced from PubChem (CID 68584092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).