methyl 6-[[5-(4-methoxy-2-methylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoate

C27H29N3O4 — CID 58016843

About methyl 6-[[5-(4-methoxy-2-methylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoate

methyl 6-[[5-(4-methoxy-2-methylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoate (PubChem CID 58016843) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is methyl 6-[[5-(4-methoxy-2-methylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[[5-(4-methoxy-2-methylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoate
• PubChem CID: 58016843
• Molecular Formula: C27H29N3O4
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.22
• IUPAC Name: methyl 6-[[5-(4-methoxy-2-methylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoate
• SMILES: COC(=O)CCCCCNc1ncnc2oc(-c3ccccc3)c(-c3ccc(OC)cc3C)c12
• InChI: InChI=1S/C27H29N3O4/c1-18-16-20(32-2)13-14-21(18)23-24-26(28-15-9-5-8-12-22(31)33-3)29-17-30-27(24)34-25(23)19-10-6-4-7-11-19/h4,6-7,10-11,13-14,16-17H,5,8-9,12,15H2,1-3H3,(H,28,29,30)
• InChIKey: STDQNUFRIUNGJH-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 86.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[5-(4-methoxy-2-methylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoate?

The IUPAC name of methyl 6-[[5-(4-methoxy-2-methylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoate (CID 58016843) is methyl 6-[[5-(4-methoxy-2-methylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoate.

What is the SMILES notation for methyl 6-[[5-(4-methoxy-2-methylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoate?

The canonical SMILES for methyl 6-[[5-(4-methoxy-2-methylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoate is COC(=O)CCCCCNc1ncnc2oc(-c3ccccc3)c(-c3ccc(OC)cc3C)c12.

What is the InChIKey of methyl 6-[[5-(4-methoxy-2-methylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoate?

The InChIKey is STDQNUFRIUNGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-18-16-20(32-2)13-14-21(18)23-24-26(28-15-9-5-8-12-22(31)33-3)29-17-30-27(24)34-25(23)19-10-6-4-7-11-19/h4,6-7,10-11,13-14,16-17H,5,8-9,12,15H2,1-3H3,(H,28,29,30).

What are the key properties of methyl 6-[[5-(4-methoxy-2-methylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoate?

methyl 6-[[5-(4-methoxy-2-methylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoate has a molecular weight of 459.55 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[5-(4-methoxy-2-methylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]hexanoate is sourced from PubChem (CID 58016843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).