1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea

C29H33N5O5S — CID 10166597

About 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea (PubChem CID 10166597) has the molecular formula C29H33N5O5S and a molecular weight of 563.68 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea
• PubChem CID: 10166597
• Molecular Formula: C29H33N5O5S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.22
• IUPAC Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea
• SMILES: COc1c(NC(=O)Nc2ccc(Oc3cc(C)nc(C)n3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C29H33N5O5S/c1-17-14-26(31-18(2)30-17)39-25-13-12-22(20-10-8-9-11-21(20)25)32-28(35)33-23-15-19(29(3,4)5)16-24(27(23)38-6)34-40(7,36)37/h8-16,34H,1-7H3,(H2,32,33,35)
• InChIKey: WHGBYAFJLDKSAU-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 131.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea?

The IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea (CID 10166597) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea is COc1c(NC(=O)Nc2ccc(Oc3cc(C)nc(C)n3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O.

What is the InChIKey of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea?

The InChIKey is WHGBYAFJLDKSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5S/c1-17-14-26(31-18(2)30-17)39-25-13-12-22(20-10-8-9-11-21(20)25)32-28(35)33-23-15-19(29(3,4)5)16-24(27(23)38-6)34-40(7,36)37/h8-16,34H,1-7H3,(H2,32,33,35).

What are the key properties of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea?

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea has a molecular weight of 563.68 g/mol, XLogP of 6.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea is sourced from PubChem (CID 10166597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).