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

C24H28Cl2F3N7O2 — CID 68584415

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

4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[4-(trifluoromethoxy)phenyl]quinazoline-2-carboxamide;dihydrochloride (PubChem CID 68584415) has the molecular formula C24H28Cl2F3N7O2 and a molecular weight of 574.44 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[4-(trifluoromethoxy)phenyl]quinazoline-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[4-(trifluoromethoxy)phenyl]quinazoline-2-carboxamide;dihydrochloride
• PubChem CID: 68584415
• Molecular Formula: C24H28Cl2F3N7O2
• Molecular Weight: 574.44 g/mol
• Exact Mass: 573.16
• IUPAC Name: 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[4-(trifluoromethoxy)phenyl]quinazoline-2-carboxamide;dihydrochloride
• SMILES: Cc1ccc2nc(C(=O)Nc3ccc(OC(F)(F)F)cc3)nc(N[C@H]3CCCC[C@H]3N=C(N)N)c2c1.Cl.Cl
• InChI: InChI=1S/C24H26F3N7O2.2ClH/c1-13-6-11-17-16(12-13)20(32-18-4-2-3-5-19(18)33-23(28)29)34-21(31-17)22(35)30-14-7-9-15(10-8-14)36-24(25,26)27;;/h6-12,18-19H,2-5H2,1H3,(H,30,35)(H4,28,29,33)(H,31,32,34);2*1H/t18-,19+;;/m0../s1
• InChIKey: UBBFKWPCXNEZOO-DPSPSOFVSA-N
• XLogP: 4.93
• TPSA: 140.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.44
LogP ≤ 5	4.93
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]-6-methyl-N-[4-(trifluoromethoxy)phenyl]quinazoline-2-carboxamide;dihydrochloride?

The IUPAC name of 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[4-(trifluoromethoxy)phenyl]quinazoline-2-carboxamide;dihydrochloride (CID 68584415) is 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[4-(trifluoromethoxy)phenyl]quinazoline-2-carboxamide;dihydrochloride.

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

The canonical SMILES for 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[4-(trifluoromethoxy)phenyl]quinazoline-2-carboxamide;dihydrochloride is Cc1ccc2nc(C(=O)Nc3ccc(OC(F)(F)F)cc3)nc(N[C@H]3CCCC[C@H]3N=C(N)N)c2c1.Cl.Cl.

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

The InChIKey is UBBFKWPCXNEZOO-DPSPSOFVSA-N. The full InChI is InChI=1S/C24H26F3N7O2.2ClH/c1-13-6-11-17-16(12-13)20(32-18-4-2-3-5-19(18)33-23(28)29)34-21(31-17)22(35)30-14-7-9-15(10-8-14)36-24(25,26)27;;/h6-12,18-19H,2-5H2,1H3,(H,30,35)(H4,28,29,33)(H,31,32,34);2*1H/t18-,19+;;/m0../s1.

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

4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[4-(trifluoromethoxy)phenyl]quinazoline-2-carboxamide;dihydrochloride has a molecular weight of 574.44 g/mol, XLogP of 4.93, 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-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[4-(trifluoromethoxy)phenyl]quinazoline-2-carboxamide;dihydrochloride is sourced from PubChem (CID 68584415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).