N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-(methylamino)pyrimidin-4-yl]oxybenzamide

C25H31N5O5S — CID 46181755

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-(methylamino)pyrimidin-4-yl]oxybenzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-(methylamino)pyrimidin-4-yl]oxybenzamide (PubChem CID 46181755) has the molecular formula C25H31N5O5S and a molecular weight of 513.62 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-(methylamino)pyrimidin-4-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-(methylamino)pyrimidin-4-yl]oxybenzamide
• PubChem CID: 46181755
• Molecular Formula: C25H31N5O5S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.20
• IUPAC Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-(methylamino)pyrimidin-4-yl]oxybenzamide
• SMILES: CNc1nccc(Oc2cc(C(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)ccc2C)n1
• InChI: InChI=1S/C25H31N5O5S/c1-15-8-9-16(12-20(15)35-21-10-11-27-24(26-5)29-21)23(31)28-18-13-17(25(2,3)4)14-19(22(18)34-6)30-36(7,32)33/h8-14,30H,1-7H3,(H,28,31)(H,26,27,29)
• InChIKey: NZNWWMFKJCMJJH-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 131.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-(methylamino)pyrimidin-4-yl]oxybenzamide?

The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-(methylamino)pyrimidin-4-yl]oxybenzamide (CID 46181755) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-(methylamino)pyrimidin-4-yl]oxybenzamide.

What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-(methylamino)pyrimidin-4-yl]oxybenzamide?

The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-(methylamino)pyrimidin-4-yl]oxybenzamide is CNc1nccc(Oc2cc(C(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)ccc2C)n1.

What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-(methylamino)pyrimidin-4-yl]oxybenzamide?

The InChIKey is NZNWWMFKJCMJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-15-8-9-16(12-20(15)35-21-10-11-27-24(26-5)29-21)23(31)28-18-13-17(25(2,3)4)14-19(22(18)34-6)30-36(7,32)33/h8-14,30H,1-7H3,(H,28,31)(H,26,27,29).

What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-(methylamino)pyrimidin-4-yl]oxybenzamide?

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-(methylamino)pyrimidin-4-yl]oxybenzamide has a molecular weight of 513.62 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-(methylamino)pyrimidin-4-yl]oxybenzamide is sourced from PubChem (CID 46181755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).