5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxy-1,1,2,2-tetradeuterioethoxy]-6-(sulfamoylamino)pyrimidine

C16H14Br2N6O4S — CID 131708543

IUPAC5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxy-1,1,2,2-tetradeuterioethoxy]-6-(sulfamoylamino)pyrimidine
SMILES[2H]C([2H])(Oc1ncc(Br)cn1)C([2H])([2H])Oc1ncnc(NS(N)(=O)=O)c1-c1ccc(Br)cc1
InChIInChI=1S/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)/i5D2,6D2
InChIKeyDKULOVKANLVDEA-NZLXMSDQSA-N
MW550.23 g/mol
LogP2.53
Rot. Bonds8

About 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxy-1,1,2,2-tetradeuterioethoxy]-6-(sulfamoylamino)pyrimidine

5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxy-1,1,2,2-tetradeuterioethoxy]-6-(sulfamoylamino)pyrimidine (PubChem CID 131708543) has the molecular formula C16H14Br2N6O4S and a molecular weight of 550.23 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxy-1,1,2,2-tetradeuterioethoxy]-6-(sulfamoylamino)pyrimidine.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxy-1,1,2,2-tetradeuterioethoxy]-6-(sulfamoylamino)pyrimidine
PubChem CID131708543
Molecular FormulaC16H14Br2N6O4S
Molecular Weight550.23 g/mol
Exact Mass547.94
IUPAC Name5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxy-1,1,2,2-tetradeuterioethoxy]-6-(sulfamoylamino)pyrimidine
SMILES[2H]C([2H])(Oc1ncc(Br)cn1)C([2H])([2H])Oc1ncnc(NS(N)(=O)=O)c1-c1ccc(Br)cc1
InChIInChI=1S/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)/i5D2,6D2
InChIKeyDKULOVKANLVDEA-NZLXMSDQSA-N
XLogP2.53
TPSA142.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.23
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxy-1,1,2,2-tetradeuterioethoxy]-6-(sulfamoylamino)pyrimidine?
The IUPAC name of 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxy-1,1,2,2-tetradeuterioethoxy]-6-(sulfamoylamino)pyrimidine (CID 131708543) is 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxy-1,1,2,2-tetradeuterioethoxy]-6-(sulfamoylamino)pyrimidine.
What is the SMILES notation for 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxy-1,1,2,2-tetradeuterioethoxy]-6-(sulfamoylamino)pyrimidine?
The canonical SMILES for 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxy-1,1,2,2-tetradeuterioethoxy]-6-(sulfamoylamino)pyrimidine is [2H]C([2H])(Oc1ncc(Br)cn1)C([2H])([2H])Oc1ncnc(NS(N)(=O)=O)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxy-1,1,2,2-tetradeuterioethoxy]-6-(sulfamoylamino)pyrimidine?
The InChIKey is DKULOVKANLVDEA-NZLXMSDQSA-N. The full InChI is InChI=1S/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)/i5D2,6D2.
What are the key properties of 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxy-1,1,2,2-tetradeuterioethoxy]-6-(sulfamoylamino)pyrimidine?
5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxy-1,1,2,2-tetradeuterioethoxy]-6-(sulfamoylamino)pyrimidine has a molecular weight of 550.23 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxy-1,1,2,2-tetradeuterioethoxy]-6-(sulfamoylamino)pyrimidine is sourced from PubChem (CID 131708543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).