2-N-[4-[6-[4-(dimethylamino)phenyl]hexyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine

C30H43N5 — CID 142231011

About 2-N-[4-[6-[4-(dimethylamino)phenyl]hexyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine

2-N-[4-[6-[4-(dimethylamino)phenyl]hexyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine (PubChem CID 142231011) has the molecular formula C30H43N5 and a molecular weight of 473.71 g/mol. Its IUPAC name is 2-N-[4-[6-[4-(dimethylamino)phenyl]hexyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[6-[4-(dimethylamino)phenyl]hexyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
• PubChem CID: 142231011
• Molecular Formula: C30H43N5
• Molecular Weight: 473.71 g/mol
• Exact Mass: 473.35
• IUPAC Name: 2-N-[4-[6-[4-(dimethylamino)phenyl]hexyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
• SMILES: CN(C)c1ccc(CCCCCCC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)cc1
• InChI: InChI=1S/C30H43N5/c1-34(2)26-21-17-24(18-22-26)12-8-6-5-7-11-23-15-19-25(20-16-23)31-30-32-28-14-10-9-13-27(28)29(33-30)35(3)4/h9-10,13-14,17-18,21-23,25H,5-8,11-12,15-16,19-20H2,1-4H3,(H,31,32,33)
• InChIKey: BPAKQBRQPIWMGU-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.71
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[6-[4-(dimethylamino)phenyl]hexyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?

The IUPAC name of 2-N-[4-[6-[4-(dimethylamino)phenyl]hexyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine (CID 142231011) is 2-N-[4-[6-[4-(dimethylamino)phenyl]hexyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine.

What is the SMILES notation for 2-N-[4-[6-[4-(dimethylamino)phenyl]hexyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?

The canonical SMILES for 2-N-[4-[6-[4-(dimethylamino)phenyl]hexyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine is CN(C)c1ccc(CCCCCCC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)cc1.

What is the InChIKey of 2-N-[4-[6-[4-(dimethylamino)phenyl]hexyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?

The InChIKey is BPAKQBRQPIWMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5/c1-34(2)26-21-17-24(18-22-26)12-8-6-5-7-11-23-15-19-25(20-16-23)31-30-32-28-14-10-9-13-27(28)29(33-30)35(3)4/h9-10,13-14,17-18,21-23,25H,5-8,11-12,15-16,19-20H2,1-4H3,(H,31,32,33).

What are the key properties of 2-N-[4-[6-[4-(dimethylamino)phenyl]hexyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?

2-N-[4-[6-[4-(dimethylamino)phenyl]hexyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine has a molecular weight of 473.71 g/mol, XLogP of 6.93, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[6-[4-(dimethylamino)phenyl]hexyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine is sourced from PubChem (CID 142231011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).