N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]anilino]pyrimidine-5-carboxamide

C33H39N5O5 — CID 69064412

About N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]anilino]pyrimidine-5-carboxamide

N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]anilino]pyrimidine-5-carboxamide (PubChem CID 69064412) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]anilino]pyrimidine-5-carboxamide
• PubChem CID: 69064412
• Molecular Formula: C33H39N5O5
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.30
• IUPAC Name: N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]anilino]pyrimidine-5-carboxamide
• SMILES: CCOc1ccccc1Oc1nc(Nc2ccc(OCCNC(C)C)c(OC)c2)ncc1C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C33H39N5O5/c1-7-41-26-13-8-9-14-28(26)43-32-25(31(39)37-30-22(4)11-10-12-23(30)5)20-35-33(38-32)36-24-15-16-27(29(19-24)40-6)42-18-17-34-21(2)3/h8-16,19-21,34H,7,17-18H2,1-6H3,(H,37,39)(H,35,36,38)
• InChIKey: SXCKYYOEVUTMDO-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 115.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	6.67
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 N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]anilino]pyrimidine-5-carboxamide?

The IUPAC name of N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]anilino]pyrimidine-5-carboxamide (CID 69064412) is N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]anilino]pyrimidine-5-carboxamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]anilino]pyrimidine-5-carboxamide is CCOc1ccccc1Oc1nc(Nc2ccc(OCCNC(C)C)c(OC)c2)ncc1C(=O)Nc1c(C)cccc1C.

What is the InChIKey of N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]anilino]pyrimidine-5-carboxamide?

The InChIKey is SXCKYYOEVUTMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-7-41-26-13-8-9-14-28(26)43-32-25(31(39)37-30-22(4)11-10-12-23(30)5)20-35-33(38-32)36-24-15-16-27(29(19-24)40-6)42-18-17-34-21(2)3/h8-16,19-21,34H,7,17-18H2,1-6H3,(H,37,39)(H,35,36,38).

What are the key properties of N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]anilino]pyrimidine-5-carboxamide?

N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]anilino]pyrimidine-5-carboxamide has a molecular weight of 585.71 g/mol, XLogP of 6.67, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 69064412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).