4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-oxo-2-pyrimidin-2-yl-1H-pyrimidin-4-yl]benzenesulfonamide

C25H25N5O5S — CID 135870740

About 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-oxo-2-pyrimidin-2-yl-1H-pyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-oxo-2-pyrimidin-2-yl-1H-pyrimidin-4-yl]benzenesulfonamide (PubChem CID 135870740) has the molecular formula C25H25N5O5S and a molecular weight of 507.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-oxo-2-pyrimidin-2-yl-1H-pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-oxo-2-pyrimidin-2-yl-1H-pyrimidin-4-yl]benzenesulfonamide
• PubChem CID: 135870740
• Molecular Formula: C25H25N5O5S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.16
• IUPAC Name: 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-oxo-2-pyrimidin-2-yl-1H-pyrimidin-4-yl]benzenesulfonamide
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)[nH]c1=O
• InChI: InChI=1S/C25H25N5O5S/c1-25(2,3)16-10-12-17(13-11-16)36(32,33)30-21-20(35-19-9-6-5-8-18(19)34-4)24(31)29-23(28-21)22-26-14-7-15-27-22/h5-15H,1-4H3,(H2,28,29,30,31)
• InChIKey: REEANFGHAAWSIZ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 136.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-oxo-2-pyrimidin-2-yl-1H-pyrimidin-4-yl]benzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-oxo-2-pyrimidin-2-yl-1H-pyrimidin-4-yl]benzenesulfonamide (CID 135870740) is 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-oxo-2-pyrimidin-2-yl-1H-pyrimidin-4-yl]benzenesulfonamide.

What is the SMILES notation for 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-oxo-2-pyrimidin-2-yl-1H-pyrimidin-4-yl]benzenesulfonamide?

The canonical SMILES for 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-oxo-2-pyrimidin-2-yl-1H-pyrimidin-4-yl]benzenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)[nH]c1=O.

What is the InChIKey of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-oxo-2-pyrimidin-2-yl-1H-pyrimidin-4-yl]benzenesulfonamide?

The InChIKey is REEANFGHAAWSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5S/c1-25(2,3)16-10-12-17(13-11-16)36(32,33)30-21-20(35-19-9-6-5-8-18(19)34-4)24(31)29-23(28-21)22-26-14-7-15-27-22/h5-15H,1-4H3,(H2,28,29,30,31).

What are the key properties of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-oxo-2-pyrimidin-2-yl-1H-pyrimidin-4-yl]benzenesulfonamide?

4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-oxo-2-pyrimidin-2-yl-1H-pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 507.57 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-oxo-2-pyrimidin-2-yl-1H-pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 135870740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).