3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-ethyl-N-methylprop-2-enamide

C29H33N7O2 — CID 123224189

About 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-ethyl-N-methylprop-2-enamide

3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-ethyl-N-methylprop-2-enamide (PubChem CID 123224189) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-ethyl-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-ethyl-N-methylprop-2-enamide
• PubChem CID: 123224189
• Molecular Formula: C29H33N7O2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.27
• IUPAC Name: 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-ethyl-N-methylprop-2-enamide
• SMILES: CCC(Nc1nc(N)nc(C)c1C=CC(=O)N(C)CC)c1nc2cccc(C)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H33N7O2/c1-6-22(32-26-21(19(4)31-29(30)34-26)16-17-24(37)35(5)7-2)27-33-23-15-11-12-18(3)25(23)28(38)36(27)20-13-9-8-10-14-20/h8-17,22H,6-7H2,1-5H3,(H3,30,31,32,34)
• InChIKey: PMTVJPXHQHVUNK-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-ethyl-N-methylprop-2-enamide?

The IUPAC name of 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-ethyl-N-methylprop-2-enamide (CID 123224189) is 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-ethyl-N-methylprop-2-enamide.

What is the SMILES notation for 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-ethyl-N-methylprop-2-enamide?

The canonical SMILES for 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-ethyl-N-methylprop-2-enamide is CCC(Nc1nc(N)nc(C)c1C=CC(=O)N(C)CC)c1nc2cccc(C)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-ethyl-N-methylprop-2-enamide?

The InChIKey is PMTVJPXHQHVUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-6-22(32-26-21(19(4)31-29(30)34-26)16-17-24(37)35(5)7-2)27-33-23-15-11-12-18(3)25(23)28(38)36(27)20-13-9-8-10-14-20/h8-17,22H,6-7H2,1-5H3,(H3,30,31,32,34).

What are the key properties of 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-ethyl-N-methylprop-2-enamide?

3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-ethyl-N-methylprop-2-enamide has a molecular weight of 511.63 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-ethyl-N-methylprop-2-enamide is sourced from PubChem (CID 123224189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).