N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide

C24H24BrN7O6S — CID 10129267

IUPACN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1nc(-c2ncccn2)nc(OCCOc2ncc(Br)cn2)c1Oc1ccccc1OC
InChIInChI=1S/C24H24BrN7O6S/c1-3-13-39(33,34)32-20-19(38-18-8-5-4-7-17(18)35-2)23(31-22(30-20)21-26-9-6-10-27-21)36-11-12-37-24-28-14-16(25)15-29-24/h4-10,14-15H,3,11-13H2,1-2H3,(H,30,31,32)
InChIKeyQLOACGMSZNOMDZ-UHFFFAOYSA-N
MW618.47 g/mol
LogP3.90
Rot. Bonds13

About N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide

N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide (PubChem CID 10129267) has the molecular formula C24H24BrN7O6S and a molecular weight of 618.47 g/mol. Its IUPAC name is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide
PubChem CID10129267
Molecular FormulaC24H24BrN7O6S
Molecular Weight618.47 g/mol
Exact Mass617.07
IUPAC NameN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1nc(-c2ncccn2)nc(OCCOc2ncc(Br)cn2)c1Oc1ccccc1OC
InChIInChI=1S/C24H24BrN7O6S/c1-3-13-39(33,34)32-20-19(38-18-8-5-4-7-17(18)35-2)23(31-22(30-20)21-26-9-6-10-27-21)36-11-12-37-24-28-14-16(25)15-29-24/h4-10,14-15H,3,11-13H2,1-2H3,(H,30,31,32)
InChIKeyQLOACGMSZNOMDZ-UHFFFAOYSA-N
XLogP3.90
TPSA160.43 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide?
The IUPAC name of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide (CID 10129267) is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide?
The canonical SMILES for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1nc(-c2ncccn2)nc(OCCOc2ncc(Br)cn2)c1Oc1ccccc1OC.
What is the InChIKey of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide?
The InChIKey is QLOACGMSZNOMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN7O6S/c1-3-13-39(33,34)32-20-19(38-18-8-5-4-7-17(18)35-2)23(31-22(30-20)21-26-9-6-10-27-21)36-11-12-37-24-28-14-16(25)15-29-24/h4-10,14-15H,3,11-13H2,1-2H3,(H,30,31,32).
What are the key properties of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide?
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide has a molecular weight of 618.47 g/mol, XLogP of 3.90, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide is sourced from PubChem (CID 10129267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).