6-N-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylideneamino]-4-N,4-N-dimethyl-2-propan-2-ylpyrimidine-4,6-diamine

C26H29BrN6O — CID 4589206

About 6-N-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylideneamino]-4-N,4-N-dimethyl-2-propan-2-ylpyrimidine-4,6-diamine

6-N-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylideneamino]-4-N,4-N-dimethyl-2-propan-2-ylpyrimidine-4,6-diamine (PubChem CID 4589206) has the molecular formula C26H29BrN6O and a molecular weight of 521.46 g/mol. Its IUPAC name is 6-N-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylideneamino]-4-N,4-N-dimethyl-2-propan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylideneamino]-4-N,4-N-dimethyl-2-propan-2-ylpyrimidine-4,6-diamine
• PubChem CID: 4589206
• Molecular Formula: C26H29BrN6O
• Molecular Weight: 521.46 g/mol
• Exact Mass: 520.16
• IUPAC Name: 6-N-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylideneamino]-4-N,4-N-dimethyl-2-propan-2-ylpyrimidine-4,6-diamine
• SMILES: CC(C)c1nc(NN=Cc2cn(CCOc3ccc(Br)cc3)c3ccccc23)cc(N(C)C)n1
• InChI: InChI=1S/C26H29BrN6O/c1-18(2)26-29-24(15-25(30-26)32(3)4)31-28-16-19-17-33(23-8-6-5-7-22(19)23)13-14-34-21-11-9-20(27)10-12-21/h5-12,15-18H,13-14H2,1-4H3,(H,29,30,31)
• InChIKey: NJIPPLGDOOBPQN-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.46
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylideneamino]-4-N,4-N-dimethyl-2-propan-2-ylpyrimidine-4,6-diamine?

The IUPAC name of 6-N-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylideneamino]-4-N,4-N-dimethyl-2-propan-2-ylpyrimidine-4,6-diamine (CID 4589206) is 6-N-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylideneamino]-4-N,4-N-dimethyl-2-propan-2-ylpyrimidine-4,6-diamine.

What is the SMILES notation for 6-N-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylideneamino]-4-N,4-N-dimethyl-2-propan-2-ylpyrimidine-4,6-diamine?

The canonical SMILES for 6-N-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylideneamino]-4-N,4-N-dimethyl-2-propan-2-ylpyrimidine-4,6-diamine is CC(C)c1nc(NN=Cc2cn(CCOc3ccc(Br)cc3)c3ccccc23)cc(N(C)C)n1.

What is the InChIKey of 6-N-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylideneamino]-4-N,4-N-dimethyl-2-propan-2-ylpyrimidine-4,6-diamine?

The InChIKey is NJIPPLGDOOBPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN6O/c1-18(2)26-29-24(15-25(30-26)32(3)4)31-28-16-19-17-33(23-8-6-5-7-22(19)23)13-14-34-21-11-9-20(27)10-12-21/h5-12,15-18H,13-14H2,1-4H3,(H,29,30,31).

What are the key properties of 6-N-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylideneamino]-4-N,4-N-dimethyl-2-propan-2-ylpyrimidine-4,6-diamine?

6-N-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylideneamino]-4-N,4-N-dimethyl-2-propan-2-ylpyrimidine-4,6-diamine has a molecular weight of 521.46 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylideneamino]-4-N,4-N-dimethyl-2-propan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 4589206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).