1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C37H42N5O5PS — CID 159603030

About 1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 159603030) has the molecular formula C37H42N5O5PS and a molecular weight of 699.81 g/mol. Its IUPAC name is 1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 159603030
• Molecular Formula: C37H42N5O5PS
• Molecular Weight: 699.81 g/mol
• Exact Mass: 699.26
• IUPAC Name: 1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: COc1c(NC(=O)Nc2ccc(Oc3ccnc(Cc4cccc(N=S(C)(C)=O)c4)n3)c3ccccc23)cc(C(C)(C)C)cc1P(C)(C)=O
• InChI: InChI=1S/C37H42N5O5PS/c1-37(2,3)25-22-30(35(46-4)32(23-25)48(5,6)44)40-36(43)39-29-16-17-31(28-15-10-9-14-27(28)29)47-34-18-19-38-33(41-34)21-24-12-11-13-26(20-24)42-49(7,8)45/h9-20,22-23H,21H2,1-8H3,(H2,39,40,43)
• InChIKey: MLSMRMTZGZYVJQ-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 131.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.81
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
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-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 159603030) is 1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is COc1c(NC(=O)Nc2ccc(Oc3ccnc(Cc4cccc(N=S(C)(C)=O)c4)n3)c3ccccc23)cc(C(C)(C)C)cc1P(C)(C)=O.

What is the InChIKey of 1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is MLSMRMTZGZYVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N5O5PS/c1-37(2,3)25-22-30(35(46-4)32(23-25)48(5,6)44)40-36(43)39-29-16-17-31(28-15-10-9-14-27(28)29)47-34-18-19-38-33(41-34)21-24-12-11-13-26(20-24)42-49(7,8)45/h9-20,22-23H,21H2,1-8H3,(H2,39,40,43).

What are the key properties of 1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 699.81 g/mol, XLogP of 8.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 159603030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).