N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-imidazol-1-ylbutoxy)anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide

C36H39FN6O4 — CID 69071663

About N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-imidazol-1-ylbutoxy)anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide

N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-imidazol-1-ylbutoxy)anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide (PubChem CID 69071663) has the molecular formula C36H39FN6O4 and a molecular weight of 638.74 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-imidazol-1-ylbutoxy)anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-imidazol-1-ylbutoxy)anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide
• PubChem CID: 69071663
• Molecular Formula: C36H39FN6O4
• Molecular Weight: 638.74 g/mol
• Exact Mass: 638.30
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-imidazol-1-ylbutoxy)anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide
• SMILES: CCCc1ccc(Oc2nc(Nc3ccc(OCCCCn4ccnc4)c(F)c3)ncc2C(=O)Nc2c(C)cccc2C)c(OC)c1
• InChI: InChI=1S/C36H39FN6O4/c1-5-9-26-12-14-31(32(20-26)45-4)47-35-28(34(44)41-33-24(2)10-8-11-25(33)3)22-39-36(42-35)40-27-13-15-30(29(37)21-27)46-19-7-6-17-43-18-16-38-23-43/h8,10-16,18,20-23H,5-7,9,17,19H2,1-4H3,(H,41,44)(H,39,40,42)
• InChIKey: VBLRRCLAYHHJJP-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 112.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.74
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
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)-2-[3-fluoro-4-(4-imidazol-1-ylbutoxy)anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-imidazol-1-ylbutoxy)anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide (CID 69071663) is N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-imidazol-1-ylbutoxy)anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-imidazol-1-ylbutoxy)anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-imidazol-1-ylbutoxy)anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide is CCCc1ccc(Oc2nc(Nc3ccc(OCCCCn4ccnc4)c(F)c3)ncc2C(=O)Nc2c(C)cccc2C)c(OC)c1.

What is the InChIKey of N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-imidazol-1-ylbutoxy)anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide?

The InChIKey is VBLRRCLAYHHJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN6O4/c1-5-9-26-12-14-31(32(20-26)45-4)47-35-28(34(44)41-33-24(2)10-8-11-25(33)3)22-39-36(42-35)40-27-13-15-30(29(37)21-27)46-19-7-6-17-43-18-16-38-23-43/h8,10-16,18,20-23H,5-7,9,17,19H2,1-4H3,(H,41,44)(H,39,40,42).

What are the key properties of N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-imidazol-1-ylbutoxy)anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide?

N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-imidazol-1-ylbutoxy)anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide has a molecular weight of 638.74 g/mol, XLogP of 8.04, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-imidazol-1-ylbutoxy)anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 69071663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).