6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(3-propan-2-yl-2H-pyrrol-5-yl)pyrimidine-2,4,6-triamine

C28H38N8O — CID 58274283

About 6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(3-propan-2-yl-2H-pyrrol-5-yl)pyrimidine-2,4,6-triamine

6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(3-propan-2-yl-2H-pyrrol-5-yl)pyrimidine-2,4,6-triamine (PubChem CID 58274283) has the molecular formula C28H38N8O and a molecular weight of 502.67 g/mol. Its IUPAC name is 6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(3-propan-2-yl-2H-pyrrol-5-yl)pyrimidine-2,4,6-triamine.

Molecular Properties

• Compound Name: 6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(3-propan-2-yl-2H-pyrrol-5-yl)pyrimidine-2,4,6-triamine
• PubChem CID: 58274283
• Molecular Formula: C28H38N8O
• Molecular Weight: 502.67 g/mol
• Exact Mass: 502.32
• IUPAC Name: 6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(3-propan-2-yl-2H-pyrrol-5-yl)pyrimidine-2,4,6-triamine
• SMILES: CCN(CC)CCCNc1cc(NC2=NCC(C(C)C)=C2)nc(NCc2cc(-c3ccccc3)no2)n1
• InChI: InChI=1S/C28H38N8O/c1-5-36(6-2)14-10-13-29-26-17-27(32-25-15-22(18-30-25)20(3)4)34-28(33-26)31-19-23-16-24(35-37-23)21-11-8-7-9-12-21/h7-9,11-12,15-17,20H,5-6,10,13-14,18-19H2,1-4H3,(H3,29,30,31,32,33,34)
• InChIKey: YSXWZGZONCTWOB-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 103.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.67
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(3-propan-2-yl-2H-pyrrol-5-yl)pyrimidine-2,4,6-triamine?

The IUPAC name of 6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(3-propan-2-yl-2H-pyrrol-5-yl)pyrimidine-2,4,6-triamine (CID 58274283) is 6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(3-propan-2-yl-2H-pyrrol-5-yl)pyrimidine-2,4,6-triamine.

What is the SMILES notation for 6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(3-propan-2-yl-2H-pyrrol-5-yl)pyrimidine-2,4,6-triamine?

The canonical SMILES for 6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(3-propan-2-yl-2H-pyrrol-5-yl)pyrimidine-2,4,6-triamine is CCN(CC)CCCNc1cc(NC2=NCC(C(C)C)=C2)nc(NCc2cc(-c3ccccc3)no2)n1.

What is the InChIKey of 6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(3-propan-2-yl-2H-pyrrol-5-yl)pyrimidine-2,4,6-triamine?

The InChIKey is YSXWZGZONCTWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O/c1-5-36(6-2)14-10-13-29-26-17-27(32-25-15-22(18-30-25)20(3)4)34-28(33-26)31-19-23-16-24(35-37-23)21-11-8-7-9-12-21/h7-9,11-12,15-17,20H,5-6,10,13-14,18-19H2,1-4H3,(H3,29,30,31,32,33,34).

What are the key properties of 6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(3-propan-2-yl-2H-pyrrol-5-yl)pyrimidine-2,4,6-triamine?

6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(3-propan-2-yl-2H-pyrrol-5-yl)pyrimidine-2,4,6-triamine has a molecular weight of 502.67 g/mol, XLogP of 5.29, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(3-propan-2-yl-2H-pyrrol-5-yl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 58274283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).