4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybutanoic acid

C29H31N5O7S — CID 18327376

About 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybutanoic acid

4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybutanoic acid (PubChem CID 18327376) has the molecular formula C29H31N5O7S and a molecular weight of 593.66 g/mol. Its IUPAC name is 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybutanoic acid
• PubChem CID: 18327376
• Molecular Formula: C29H31N5O7S
• Molecular Weight: 593.66 g/mol
• Exact Mass: 593.19
• IUPAC Name: 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybutanoic acid
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCCC(=O)O
• InChI: InChI=1S/C29H31N5O7S/c1-29(2,3)19-12-14-20(15-13-19)42(37,38)34-25-24(41-22-10-6-5-9-21(22)39-4)28(40-18-7-11-23(35)36)33-27(32-25)26-30-16-8-17-31-26/h5-6,8-10,12-17H,7,11,18H2,1-4H3,(H,35,36)(H,32,33,34)
• InChIKey: PGRXUPWJTZVRSL-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 162.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybutanoic acid?

The IUPAC name of 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybutanoic acid (CID 18327376) is 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybutanoic acid.

What is the SMILES notation for 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybutanoic acid?

The canonical SMILES for 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybutanoic acid is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCCC(=O)O.

What is the InChIKey of 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybutanoic acid?

The InChIKey is PGRXUPWJTZVRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O7S/c1-29(2,3)19-12-14-20(15-13-19)42(37,38)34-25-24(41-22-10-6-5-9-21(22)39-4)28(40-18-7-11-23(35)36)33-27(32-25)26-30-16-8-17-31-26/h5-6,8-10,12-17H,7,11,18H2,1-4H3,(H,35,36)(H,32,33,34).

What are the key properties of 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybutanoic acid?

4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybutanoic acid has a molecular weight of 593.66 g/mol, XLogP of 5.08, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybutanoic acid is sourced from PubChem (CID 18327376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).