[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-2-yl] methyl carbonate

C25H27ClN4O8S — CID 67217467

About [4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-2-yl] methyl carbonate

[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-2-yl] methyl carbonate (PubChem CID 67217467) has the molecular formula C25H27ClN4O8S and a molecular weight of 579.03 g/mol. Its IUPAC name is [4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-2-yl] methyl carbonate.

Molecular Properties

• Compound Name: [4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-2-yl] methyl carbonate
• PubChem CID: 67217467
• Molecular Formula: C25H27ClN4O8S
• Molecular Weight: 579.03 g/mol
• Exact Mass: 578.12
• IUPAC Name: [4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-2-yl] methyl carbonate
• SMILES: COC(=O)Oc1nccc(Oc2cc(C(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)ccc2Cl)n1
• InChI: InChI=1S/C25H27ClN4O8S/c1-25(2,3)15-12-17(21(35-4)18(13-15)30-39(6,33)34)28-22(31)14-7-8-16(26)19(11-14)37-20-9-10-27-23(29-20)38-24(32)36-5/h7-13,30H,1-6H3,(H,28,31)
• InChIKey: MVLCDKUHNMLYEI-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 155.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.03
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-2-yl] methyl carbonate?

The IUPAC name of [4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-2-yl] methyl carbonate (CID 67217467) is [4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-2-yl] methyl carbonate.

What is the SMILES notation for [4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-2-yl] methyl carbonate?

The canonical SMILES for [4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-2-yl] methyl carbonate is COC(=O)Oc1nccc(Oc2cc(C(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)ccc2Cl)n1.

What is the InChIKey of [4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-2-yl] methyl carbonate?

The InChIKey is MVLCDKUHNMLYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O8S/c1-25(2,3)15-12-17(21(35-4)18(13-15)30-39(6,33)34)28-22(31)14-7-8-16(26)19(11-14)37-20-9-10-27-23(29-20)38-24(32)36-5/h7-13,30H,1-6H3,(H,28,31).

What are the key properties of [4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-2-yl] methyl carbonate?

[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-2-yl] methyl carbonate has a molecular weight of 579.03 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-2-yl] methyl carbonate is sourced from PubChem (CID 67217467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).