4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)quinazoline-2-carboxamide;dihydrochloride

C24H28Cl2N8O3 — CID 68581559

About 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)quinazoline-2-carboxamide;dihydrochloride

4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)quinazoline-2-carboxamide;dihydrochloride (PubChem CID 68581559) has the molecular formula C24H28Cl2N8O3 and a molecular weight of 547.45 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)quinazoline-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)quinazoline-2-carboxamide;dihydrochloride
• PubChem CID: 68581559
• Molecular Formula: C24H28Cl2N8O3
• Molecular Weight: 547.45 g/mol
• Exact Mass: 546.17
• IUPAC Name: 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)quinazoline-2-carboxamide;dihydrochloride
• SMILES: Cc1ccc2nc(C(=O)Nc3ccc4oc(=O)[nH]c4c3)nc(N[C@H]3CCCC[C@H]3N=C(N)N)c2c1.Cl.Cl
• InChI: InChI=1S/C24H26N8O3.2ClH/c1-12-6-8-15-14(10-12)20(29-16-4-2-3-5-17(16)30-23(25)26)32-21(28-15)22(33)27-13-7-9-19-18(11-13)31-24(34)35-19;;/h6-11,16-17H,2-5H2,1H3,(H,27,33)(H,31,34)(H4,25,26,30)(H,28,29,32);2*1H/t16-,17+;;/m0../s1
• InChIKey: SCMWCINFBGKUIW-UXHRTOHASA-N
• XLogP: 3.47
• TPSA: 177.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.45
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-(2-oxo-3H-1,3-benzoxazol-5-yl)quinazoline-2-carboxamide;dihydrochloride?

The IUPAC name of 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)quinazoline-2-carboxamide;dihydrochloride (CID 68581559) is 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)quinazoline-2-carboxamide;dihydrochloride.

What is the SMILES notation for 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)quinazoline-2-carboxamide;dihydrochloride?

The canonical SMILES for 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)quinazoline-2-carboxamide;dihydrochloride is Cc1ccc2nc(C(=O)Nc3ccc4oc(=O)[nH]c4c3)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-(2-oxo-3H-1,3-benzoxazol-5-yl)quinazoline-2-carboxamide;dihydrochloride?

The InChIKey is SCMWCINFBGKUIW-UXHRTOHASA-N. The full InChI is InChI=1S/C24H26N8O3.2ClH/c1-12-6-8-15-14(10-12)20(29-16-4-2-3-5-17(16)30-23(25)26)32-21(28-15)22(33)27-13-7-9-19-18(11-13)31-24(34)35-19;;/h6-11,16-17H,2-5H2,1H3,(H,27,33)(H,31,34)(H4,25,26,30)(H,28,29,32);2*1H/t16-,17+;;/m0../s1.

What are the key properties of 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)quinazoline-2-carboxamide;dihydrochloride?

4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)quinazoline-2-carboxamide;dihydrochloride has a molecular weight of 547.45 g/mol, XLogP of 3.47, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)quinazoline-2-carboxamide;dihydrochloride is sourced from PubChem (CID 68581559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).