2-[[4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]amino]acetic acid

C29H31BrN6O8S — CID 70195177

About 2-[[4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]amino]acetic acid

2-[[4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]amino]acetic acid (PubChem CID 70195177) has the molecular formula C29H31BrN6O8S and a molecular weight of 703.57 g/mol. Its IUPAC name is 2-[[4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]amino]acetic acid
• PubChem CID: 70195177
• Molecular Formula: C29H31BrN6O8S
• Molecular Weight: 703.57 g/mol
• Exact Mass: 702.11
• IUPAC Name: 2-[[4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]amino]acetic acid
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(NCC(=O)O)nc1OCCOc1ncc(Br)cn1
• InChI: InChI=1S/C29H31BrN6O8S/c1-29(2,3)18-9-11-20(12-10-18)45(39,40)36-25-24(44-22-8-6-5-7-21(22)41-4)26(35-27(34-25)31-17-23(37)38)42-13-14-43-28-32-15-19(30)16-33-28/h5-12,15-16H,13-14,17H2,1-4H3,(H,37,38)(H2,31,34,35,36)
• InChIKey: DDUZPDKUHDKYRV-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 183.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.57
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
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-[[4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]amino]acetic acid?

The IUPAC name of 2-[[4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]amino]acetic acid (CID 70195177) is 2-[[4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]amino]acetic acid?

The canonical SMILES for 2-[[4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]amino]acetic acid is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(NCC(=O)O)nc1OCCOc1ncc(Br)cn1.

What is the InChIKey of 2-[[4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]amino]acetic acid?

The InChIKey is DDUZPDKUHDKYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN6O8S/c1-29(2,3)18-9-11-20(12-10-18)45(39,40)36-25-24(44-22-8-6-5-7-21(22)41-4)26(35-27(34-25)31-17-23(37)38)42-13-14-43-28-32-15-19(30)16-33-28/h5-12,15-16H,13-14,17H2,1-4H3,(H,37,38)(H2,31,34,35,36).

What are the key properties of 2-[[4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]amino]acetic acid?

2-[[4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]amino]acetic acid has a molecular weight of 703.57 g/mol, XLogP of 4.88, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 70195177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).