N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

C27H32N4O2 — CID 123252300

About N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 123252300) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
• PubChem CID: 123252300
• Molecular Formula: C27H32N4O2
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.25
• IUPAC Name: N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
• SMILES: Cc1nc(NC(C)c2cccc(OCCCN(C)C)c2)cc(-c2ccc3occ(C)c3c2)n1
• InChI: InChI=1S/C27H32N4O2/c1-18-17-33-26-11-10-22(15-24(18)26)25-16-27(30-20(3)29-25)28-19(2)21-8-6-9-23(14-21)32-13-7-12-31(4)5/h6,8-11,14-17,19H,7,12-13H2,1-5H3,(H,28,29,30)
• InChIKey: YISMIJHEPKVAGK-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 63.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?

The IUPAC name of N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 123252300) is N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

What is the SMILES notation for N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?

The canonical SMILES for N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(OCCCN(C)C)c2)cc(-c2ccc3occ(C)c3c2)n1.

What is the InChIKey of N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?

The InChIKey is YISMIJHEPKVAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-18-17-33-26-11-10-22(15-24(18)26)25-16-27(30-20(3)29-25)28-19(2)21-8-6-9-23(14-21)32-13-7-12-31(4)5/h6,8-11,14-17,19H,7,12-13H2,1-5H3,(H,28,29,30).

What are the key properties of N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?

N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 444.58 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 123252300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).