1-N-[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine

C25H28N4OS — CID 21009360

About 1-N-[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine

1-N-[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine (PubChem CID 21009360) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-N-[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine
• PubChem CID: 21009360
• Molecular Formula: C25H28N4OS
• Molecular Weight: 432.59 g/mol
• Exact Mass: 432.20
• IUPAC Name: 1-N-[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine
• SMILES: CCOc1ccc(-c2c(C)sc3ncnc(Nc4ccc(N(CC)CC)cc4)c23)cc1
• InChI: InChI=1S/C25H28N4OS/c1-5-29(6-2)20-12-10-19(11-13-20)28-24-23-22(17(4)31-25(23)27-16-26-24)18-8-14-21(15-9-18)30-7-3/h8-16H,5-7H2,1-4H3,(H,26,27,28)
• InChIKey: YEHWKMDTRQUQAG-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.59
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine?

The IUPAC name of 1-N-[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine (CID 21009360) is 1-N-[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine.

What is the SMILES notation for 1-N-[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine?

The canonical SMILES for 1-N-[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine is CCOc1ccc(-c2c(C)sc3ncnc(Nc4ccc(N(CC)CC)cc4)c23)cc1.

What is the InChIKey of 1-N-[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine?

The InChIKey is YEHWKMDTRQUQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4OS/c1-5-29(6-2)20-12-10-19(11-13-20)28-24-23-22(17(4)31-25(23)27-16-26-24)18-8-14-21(15-9-18)30-7-3/h8-16H,5-7H2,1-4H3,(H,26,27,28).

What are the key properties of 1-N-[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine?

1-N-[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine has a molecular weight of 432.59 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine is sourced from PubChem (CID 21009360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).