N-(butylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-phenylpyrimidin-4-amine

C28H32N6O6S2 — CID 58688020

IUPACN-(butylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-phenylpyrimidin-4-amine
SMILESCCCCNS(=O)(=O)Nc1nc(-c2ccccc2)nc(OCCOc2ncc(SC)cn2)c1Oc1ccccc1OC
InChIInChI=1S/C28H32N6O6S2/c1-4-5-15-31-42(35,36)34-26-24(40-23-14-10-9-13-22(23)37-2)27(33-25(32-26)20-11-7-6-8-12-20)38-16-17-39-28-29-18-21(41-3)19-30-28/h6-14,18-19,31H,4-5,15-17H2,1-3H3,(H,32,33,34)
InChIKeyMBZTUJSKTXDYAY-UHFFFAOYSA-N
MW612.73 g/mol
LogP4.96
Rot. Bonds16

About N-(butylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-phenylpyrimidin-4-amine

N-(butylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-phenylpyrimidin-4-amine (PubChem CID 58688020) has the molecular formula C28H32N6O6S2 and a molecular weight of 612.73 g/mol. Its IUPAC name is N-(butylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-phenylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(butylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-phenylpyrimidin-4-amine
PubChem CID58688020
Molecular FormulaC28H32N6O6S2
Molecular Weight612.73 g/mol
Exact Mass612.18
IUPAC NameN-(butylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-phenylpyrimidin-4-amine
SMILESCCCCNS(=O)(=O)Nc1nc(-c2ccccc2)nc(OCCOc2ncc(SC)cn2)c1Oc1ccccc1OC
InChIInChI=1S/C28H32N6O6S2/c1-4-5-15-31-42(35,36)34-26-24(40-23-14-10-9-13-22(23)37-2)27(33-25(32-26)20-11-7-6-8-12-20)38-16-17-39-28-29-18-21(41-3)19-30-28/h6-14,18-19,31H,4-5,15-17H2,1-3H3,(H,32,33,34)
InChIKeyMBZTUJSKTXDYAY-UHFFFAOYSA-N
XLogP4.96
TPSA146.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(butylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-phenylpyrimidin-4-amine?
The IUPAC name of N-(butylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-phenylpyrimidin-4-amine (CID 58688020) is N-(butylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-phenylpyrimidin-4-amine.
What is the SMILES notation for N-(butylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-phenylpyrimidin-4-amine?
The canonical SMILES for N-(butylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-phenylpyrimidin-4-amine is CCCCNS(=O)(=O)Nc1nc(-c2ccccc2)nc(OCCOc2ncc(SC)cn2)c1Oc1ccccc1OC.
What is the InChIKey of N-(butylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-phenylpyrimidin-4-amine?
The InChIKey is MBZTUJSKTXDYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O6S2/c1-4-5-15-31-42(35,36)34-26-24(40-23-14-10-9-13-22(23)37-2)27(33-25(32-26)20-11-7-6-8-12-20)38-16-17-39-28-29-18-21(41-3)19-30-28/h6-14,18-19,31H,4-5,15-17H2,1-3H3,(H,32,33,34).
What are the key properties of N-(butylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-phenylpyrimidin-4-amine?
N-(butylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-phenylpyrimidin-4-amine has a molecular weight of 612.73 g/mol, XLogP of 4.96, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-phenylpyrimidin-4-amine is sourced from PubChem (CID 58688020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).