5-bromo-2-chloropyrimidine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol;molecular iodine;oxolane;hydroiodide

C42H50Br4ClI3N12O9S2 — CID 167674806

IUPAC5-bromo-2-chloropyrimidine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol;molecular iodine;oxolane;hydroiodide
SMILESC1CCOC1.CCCNS(=O)(=O)Nc1ncnc(OCCO)c1-c1ccc(Br)cc1.CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1.Clc1ncc(Br)cn1.I.II
InChIInChI=1S/C19H20Br2N6O4S.C15H19BrN4O4S.C4H2BrClN2.C4H8O.I2.HI/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19;1-2-7-19-25(22,23)20-14-13(11-3-5-12(16)6-4-11)15(18-10-17-14)24-9-8-21;5-3-1-7-4(6)8-2-3;1-2-4-5-3-1;1-2;/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27);3-6,10,19,21H,2,7-9H2,1H3,(H,17,18,20);1-2H;1-4H2;;1H
InChIKeyGISWCMWAJDMYFF-UHFFFAOYSA-N
MW1666.85 g/mol
LogP10.58
Rot. Bonds20

About 5-bromo-2-chloropyrimidine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol;molecular iodine;oxolane;hydroiodide

5-bromo-2-chloropyrimidine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol;molecular iodine;oxolane;hydroiodide (PubChem CID 167674806) has the molecular formula C42H50Br4ClI3N12O9S2 and a molecular weight of 1666.85 g/mol. Its IUPAC name is 5-bromo-2-chloropyrimidine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol;molecular iodine;oxolane;hydroiodide.

Molecular Properties

Compound Name5-bromo-2-chloropyrimidine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol;molecular iodine;oxolane;hydroiodide
PubChem CID167674806
Molecular FormulaC42H50Br4ClI3N12O9S2
Molecular Weight1666.85 g/mol
Exact Mass1661.68
IUPAC Name5-bromo-2-chloropyrimidine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol;molecular iodine;oxolane;hydroiodide
SMILESC1CCOC1.CCCNS(=O)(=O)Nc1ncnc(OCCO)c1-c1ccc(Br)cc1.CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1.Clc1ncc(Br)cn1.I.II
InChIInChI=1S/C19H20Br2N6O4S.C15H19BrN4O4S.C4H2BrClN2.C4H8O.I2.HI/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19;1-2-7-19-25(22,23)20-14-13(11-3-5-12(16)6-4-11)15(18-10-17-14)24-9-8-21;5-3-1-7-4(6)8-2-3;1-2-4-5-3-1;1-2;/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27);3-6,10,19,21H,2,7-9H2,1H3,(H,17,18,20);1-2H;1-4H2;;1H
InChIKeyGISWCMWAJDMYFF-UHFFFAOYSA-N
XLogP10.58
TPSA276.67 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001666.85
LogP ≤ 510.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-bromo-2-chloropyrimidine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol;molecular iodine;oxolane;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloropyrimidine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol;molecular iodine;oxolane;hydroiodide?
The IUPAC name of 5-bromo-2-chloropyrimidine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol;molecular iodine;oxolane;hydroiodide (CID 167674806) is 5-bromo-2-chloropyrimidine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol;molecular iodine;oxolane;hydroiodide.
What is the SMILES notation for 5-bromo-2-chloropyrimidine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol;molecular iodine;oxolane;hydroiodide?
The canonical SMILES for 5-bromo-2-chloropyrimidine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol;molecular iodine;oxolane;hydroiodide is C1CCOC1.CCCNS(=O)(=O)Nc1ncnc(OCCO)c1-c1ccc(Br)cc1.CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1.Clc1ncc(Br)cn1.I.II.
What is the InChIKey of 5-bromo-2-chloropyrimidine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol;molecular iodine;oxolane;hydroiodide?
The InChIKey is GISWCMWAJDMYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br2N6O4S.C15H19BrN4O4S.C4H2BrClN2.C4H8O.I2.HI/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19;1-2-7-19-25(22,23)20-14-13(11-3-5-12(16)6-4-11)15(18-10-17-14)24-9-8-21;5-3-1-7-4(6)8-2-3;1-2-4-5-3-1;1-2;/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27);3-6,10,19,21H,2,7-9H2,1H3,(H,17,18,20);1-2H;1-4H2;;1H.
What are the key properties of 5-bromo-2-chloropyrimidine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol;molecular iodine;oxolane;hydroiodide?
5-bromo-2-chloropyrimidine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol;molecular iodine;oxolane;hydroiodide has a molecular weight of 1666.85 g/mol, XLogP of 10.58, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloropyrimidine;5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine;2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol;molecular iodine;oxolane;hydroiodide is sourced from PubChem (CID 167674806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).