2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one

C29H30N8O — CID 76902521

About 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one

2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one (PubChem CID 76902521) has the molecular formula C29H30N8O and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
• PubChem CID: 76902521
• Molecular Formula: C29H30N8O
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.25
• IUPAC Name: 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
• SMILES: CCC(Nc1nc(N)nc(C)c1/C=C/c1nccn1C)c1nc2cccc(C)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H30N8O/c1-5-22(33-26-21(19(3)32-29(30)35-26)14-15-24-31-16-17-36(24)4)27-34-23-13-9-10-18(2)25(23)28(38)37(27)20-11-7-6-8-12-20/h6-17,22H,5H2,1-4H3,(H3,30,32,33,35)/b15-14+
• InChIKey: NKKBLVUGJQUAEH-CCEZHUSRSA-N
• XLogP: 4.84
• TPSA: 116.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?

The IUPAC name of 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one (CID 76902521) is 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one.

What is the SMILES notation for 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?

The canonical SMILES for 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one is CCC(Nc1nc(N)nc(C)c1/C=C/c1nccn1C)c1nc2cccc(C)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?

The InChIKey is NKKBLVUGJQUAEH-CCEZHUSRSA-N. The full InChI is InChI=1S/C29H30N8O/c1-5-22(33-26-21(19(3)32-29(30)35-26)14-15-24-31-16-17-36(24)4)27-34-23-13-9-10-18(2)25(23)28(38)37(27)20-11-7-6-8-12-20/h6-17,22H,5H2,1-4H3,(H3,30,32,33,35)/b15-14+.

What are the key properties of 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one?

2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one has a molecular weight of 506.61 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 76902521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).