(2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate

C35H41N5O5 — CID 69066797

About (2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate

(2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (PubChem CID 69066797) has the molecular formula C35H41N5O5 and a molecular weight of 611.74 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 69066797
• Molecular Formula: C35H41N5O5
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.31
• IUPAC Name: (2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
• SMILES: COc1ccc(OC)c(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cccc(OCCCN4CCCCC4)c3)n2)c1
• InChI: InChI=1S/C35H41N5O5/c1-25-11-8-12-26(2)33(25)45-35(41)40(30-24-28(42-3)15-16-31(30)43-4)32-17-18-36-34(38-32)37-27-13-9-14-29(23-27)44-22-10-21-39-19-6-5-7-20-39/h8-9,11-18,23-24H,5-7,10,19-22H2,1-4H3,(H,36,37,38)
• InChIKey: SBIWFNINLRFNOZ-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 98.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
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 (2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of (2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (CID 69066797) is (2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate.

What is the SMILES notation for (2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

The canonical SMILES for (2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is COc1ccc(OC)c(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cccc(OCCCN4CCCCC4)c3)n2)c1.

What is the InChIKey of (2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

The InChIKey is SBIWFNINLRFNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O5/c1-25-11-8-12-26(2)33(25)45-35(41)40(30-24-28(42-3)15-16-31(30)43-4)32-17-18-36-34(38-32)37-27-13-9-14-29(23-27)44-22-10-21-39-19-6-5-7-20-39/h8-9,11-18,23-24H,5-7,10,19-22H2,1-4H3,(H,36,37,38).

What are the key properties of (2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

(2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 611.74 g/mol, XLogP of 7.45, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 69066797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).