1-(5-tert-butyl-3-dimethylphosphanyl-2-methoxyphenyl)-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C36H40N5O5P — CID 144866927

About 1-(5-tert-butyl-3-dimethylphosphanyl-2-methoxyphenyl)-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-(5-tert-butyl-3-dimethylphosphanyl-2-methoxyphenyl)-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 144866927) has the molecular formula C36H40N5O5P and a molecular weight of 653.72 g/mol. Its IUPAC name is 1-(5-tert-butyl-3-dimethylphosphanyl-2-methoxyphenyl)-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-3-dimethylphosphanyl-2-methoxyphenyl)-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 144866927
• Molecular Formula: C36H40N5O5P
• Molecular Weight: 653.72 g/mol
• Exact Mass: 653.28
• IUPAC Name: 1-(5-tert-butyl-3-dimethylphosphanyl-2-methoxyphenyl)-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(P(C)C)c4OC)c4ccccc34)n2)cc(OC)c1
• InChI: InChI=1S/C36H40N5O5P/c1-36(2,3)22-17-29(33(45-6)31(18-22)47(7)8)40-35(42)39-28-13-14-30(27-12-10-9-11-26(27)28)46-32-15-16-37-34(41-32)38-23-19-24(43-4)21-25(20-23)44-5/h9-21H,1-8H3,(H,37,38,41)(H2,39,40,42)
• InChIKey: MHKAUJWOROKUOB-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 115.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.72
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-3-dimethylphosphanyl-2-methoxyphenyl)-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-(5-tert-butyl-3-dimethylphosphanyl-2-methoxyphenyl)-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 144866927) is 1-(5-tert-butyl-3-dimethylphosphanyl-2-methoxyphenyl)-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-(5-tert-butyl-3-dimethylphosphanyl-2-methoxyphenyl)-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-(5-tert-butyl-3-dimethylphosphanyl-2-methoxyphenyl)-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(P(C)C)c4OC)c4ccccc34)n2)cc(OC)c1.

What is the InChIKey of 1-(5-tert-butyl-3-dimethylphosphanyl-2-methoxyphenyl)-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is MHKAUJWOROKUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N5O5P/c1-36(2,3)22-17-29(33(45-6)31(18-22)47(7)8)40-35(42)39-28-13-14-30(27-12-10-9-11-26(27)28)46-32-15-16-37-34(41-32)38-23-19-24(43-4)21-25(20-23)44-5/h9-21H,1-8H3,(H,37,38,41)(H2,39,40,42).

What are the key properties of 1-(5-tert-butyl-3-dimethylphosphanyl-2-methoxyphenyl)-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-(5-tert-butyl-3-dimethylphosphanyl-2-methoxyphenyl)-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 653.72 g/mol, XLogP of 8.50, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-3-dimethylphosphanyl-2-methoxyphenyl)-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 144866927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).