2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-(furan-2-yl)carbamate

C32H32N6O8S — CID 67770028

About 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-(furan-2-yl)carbamate

2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-(furan-2-yl)carbamate (PubChem CID 67770028) has the molecular formula C32H32N6O8S and a molecular weight of 660.71 g/mol. Its IUPAC name is 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-(furan-2-yl)carbamate.

Molecular Properties

• Compound Name: 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-(furan-2-yl)carbamate
• PubChem CID: 67770028
• Molecular Formula: C32H32N6O8S
• Molecular Weight: 660.71 g/mol
• Exact Mass: 660.20
• IUPAC Name: 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-(furan-2-yl)carbamate
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCOC(=O)Nc1ccco1
• InChI: InChI=1S/C32H32N6O8S/c1-32(2,3)21-12-14-22(15-13-21)47(40,41)38-27-26(46-24-10-6-5-9-23(24)42-4)30(37-29(36-27)28-33-16-8-17-34-28)44-19-20-45-31(39)35-25-11-7-18-43-25/h5-18H,19-20H2,1-4H3,(H,35,39)(H,36,37,38)
• InChIKey: MKOPMKPFXBBVKU-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 176.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.71
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-(furan-2-yl)carbamate?

The IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-(furan-2-yl)carbamate (CID 67770028) is 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-(furan-2-yl)carbamate.

What is the SMILES notation for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-(furan-2-yl)carbamate?

The canonical SMILES for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-(furan-2-yl)carbamate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCOC(=O)Nc1ccco1.

What is the InChIKey of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-(furan-2-yl)carbamate?

The InChIKey is MKOPMKPFXBBVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O8S/c1-32(2,3)21-12-14-22(15-13-21)47(40,41)38-27-26(46-24-10-6-5-9-23(24)42-4)30(37-29(36-27)28-33-16-8-17-34-28)44-19-20-45-31(39)35-25-11-7-18-43-25/h5-18H,19-20H2,1-4H3,(H,35,39)(H,36,37,38).

What are the key properties of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-(furan-2-yl)carbamate?

2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-(furan-2-yl)carbamate has a molecular weight of 660.71 g/mol, XLogP of 6.05, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-(furan-2-yl)carbamate is sourced from PubChem (CID 67770028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).