2-[5-(4-bromophenyl)-6-(1-phenylmethoxypropylsulfamoylamino)pyrimidin-4-yl]oxyethanol

C22H25BrN4O5S — CID 131728612

IUPAC2-[5-(4-bromophenyl)-6-(1-phenylmethoxypropylsulfamoylamino)pyrimidin-4-yl]oxyethanol
SMILESCCC(NS(=O)(=O)Nc1ncnc(OCCO)c1-c1ccc(Br)cc1)OCc1ccccc1
InChIInChI=1S/C22H25BrN4O5S/c1-2-19(32-14-16-6-4-3-5-7-16)26-33(29,30)27-21-20(17-8-10-18(23)11-9-17)22(25-15-24-21)31-13-12-28/h3-11,15,19,26,28H,2,12-14H2,1H3,(H,24,25,27)
InChIKeyYQPHEYKFNVBLOQ-UHFFFAOYSA-N
MW537.44 g/mol
LogP3.48
Rot. Bonds12

About 2-[5-(4-bromophenyl)-6-(1-phenylmethoxypropylsulfamoylamino)pyrimidin-4-yl]oxyethanol

2-[5-(4-bromophenyl)-6-(1-phenylmethoxypropylsulfamoylamino)pyrimidin-4-yl]oxyethanol (PubChem CID 131728612) has the molecular formula C22H25BrN4O5S and a molecular weight of 537.44 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-6-(1-phenylmethoxypropylsulfamoylamino)pyrimidin-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-6-(1-phenylmethoxypropylsulfamoylamino)pyrimidin-4-yl]oxyethanol
PubChem CID131728612
Molecular FormulaC22H25BrN4O5S
Molecular Weight537.44 g/mol
Exact Mass536.07
IUPAC Name2-[5-(4-bromophenyl)-6-(1-phenylmethoxypropylsulfamoylamino)pyrimidin-4-yl]oxyethanol
SMILESCCC(NS(=O)(=O)Nc1ncnc(OCCO)c1-c1ccc(Br)cc1)OCc1ccccc1
InChIInChI=1S/C22H25BrN4O5S/c1-2-19(32-14-16-6-4-3-5-7-16)26-33(29,30)27-21-20(17-8-10-18(23)11-9-17)22(25-15-24-21)31-13-12-28/h3-11,15,19,26,28H,2,12-14H2,1H3,(H,24,25,27)
InChIKeyYQPHEYKFNVBLOQ-UHFFFAOYSA-N
XLogP3.48
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.44
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(1-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine
CID 131728613
N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide
CID 10152999
5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
CID 70666056
4-chloro-N-[6-(2-hydroxyethoxy)-5-(4-phenylphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 19735421
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(cyclopentylsulfamoyl)pyrimidin-4-amine
CID 21041265
2-[5-(4-bromophenyl)-6-[[(Z)-ethylidene(propylamino)-λ4-sulfanyl]amino]pyrimidin-4-yl]oxyethanol
CID 142312696
5-(4-bromophenyl)-6-chloro-N-(1-methoxyethylsulfamoyl)pyrimidin-4-amine
CID 91453886
N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-butylbenzenesulfonamide
CID 142641860
(E)-N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[6-chloro-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 159356391
6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine
CID 21041318
5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxy-1,1,2,2-tetradeuterioethoxy]-6-(sulfamoylamino)pyrimidine
CID 131708543
N-[5-(4-chlorophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-4-fluorobenzenesulfonamide
CID 19735478

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-6-(1-phenylmethoxypropylsulfamoylamino)pyrimidin-4-yl]oxyethanol?
The IUPAC name of 2-[5-(4-bromophenyl)-6-(1-phenylmethoxypropylsulfamoylamino)pyrimidin-4-yl]oxyethanol (CID 131728612) is 2-[5-(4-bromophenyl)-6-(1-phenylmethoxypropylsulfamoylamino)pyrimidin-4-yl]oxyethanol.
What is the SMILES notation for 2-[5-(4-bromophenyl)-6-(1-phenylmethoxypropylsulfamoylamino)pyrimidin-4-yl]oxyethanol?
The canonical SMILES for 2-[5-(4-bromophenyl)-6-(1-phenylmethoxypropylsulfamoylamino)pyrimidin-4-yl]oxyethanol is CCC(NS(=O)(=O)Nc1ncnc(OCCO)c1-c1ccc(Br)cc1)OCc1ccccc1.
What is the InChIKey of 2-[5-(4-bromophenyl)-6-(1-phenylmethoxypropylsulfamoylamino)pyrimidin-4-yl]oxyethanol?
The InChIKey is YQPHEYKFNVBLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O5S/c1-2-19(32-14-16-6-4-3-5-7-16)26-33(29,30)27-21-20(17-8-10-18(23)11-9-17)22(25-15-24-21)31-13-12-28/h3-11,15,19,26,28H,2,12-14H2,1H3,(H,24,25,27).
What are the key properties of 2-[5-(4-bromophenyl)-6-(1-phenylmethoxypropylsulfamoylamino)pyrimidin-4-yl]oxyethanol?
2-[5-(4-bromophenyl)-6-(1-phenylmethoxypropylsulfamoylamino)pyrimidin-4-yl]oxyethanol has a molecular weight of 537.44 g/mol, XLogP of 3.48, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-6-(1-phenylmethoxypropylsulfamoylamino)pyrimidin-4-yl]oxyethanol is sourced from PubChem (CID 131728612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).