2-(4-azidophenyl)sulfanyl-5-bromopyrimidine

C10H6BrN5S — CID 169325124

IUPAC2-(4-azidophenyl)sulfanyl-5-bromopyrimidine
SMILES[N-]=[N+]=Nc1ccc(Sc2ncc(Br)cn2)cc1
InChIInChI=1S/C10H6BrN5S/c11-7-5-13-10(14-6-7)17-9-3-1-8(2-4-9)15-16-12/h1-6H
InChIKeyRLNRCOMCRDLNRT-UHFFFAOYSA-N
MW308.16 g/mol
LogP4.33
Rot. Bonds3

About 2-(4-azidophenyl)sulfanyl-5-bromopyrimidine

2-(4-azidophenyl)sulfanyl-5-bromopyrimidine (PubChem CID 169325124) has the molecular formula C10H6BrN5S and a molecular weight of 308.16 g/mol. Its IUPAC name is 2-(4-azidophenyl)sulfanyl-5-bromopyrimidine.

Molecular Properties

Compound Name2-(4-azidophenyl)sulfanyl-5-bromopyrimidine
PubChem CID169325124
Molecular FormulaC10H6BrN5S
Molecular Weight308.16 g/mol
Exact Mass306.95
IUPAC Name2-(4-azidophenyl)sulfanyl-5-bromopyrimidine
SMILES[N-]=[N+]=Nc1ccc(Sc2ncc(Br)cn2)cc1
InChIInChI=1S/C10H6BrN5S/c11-7-5-13-10(14-6-7)17-9-3-1-8(2-4-9)15-16-12/h1-6H
InChIKeyRLNRCOMCRDLNRT-UHFFFAOYSA-N
XLogP4.33
TPSA74.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-azidophenyl)sulfanyl-5-bromopyrimidine?
The IUPAC name of 2-(4-azidophenyl)sulfanyl-5-bromopyrimidine (CID 169325124) is 2-(4-azidophenyl)sulfanyl-5-bromopyrimidine.
What is the SMILES notation for 2-(4-azidophenyl)sulfanyl-5-bromopyrimidine?
The canonical SMILES for 2-(4-azidophenyl)sulfanyl-5-bromopyrimidine is [N-]=[N+]=Nc1ccc(Sc2ncc(Br)cn2)cc1.
What is the InChIKey of 2-(4-azidophenyl)sulfanyl-5-bromopyrimidine?
The InChIKey is RLNRCOMCRDLNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN5S/c11-7-5-13-10(14-6-7)17-9-3-1-8(2-4-9)15-16-12/h1-6H.
What are the key properties of 2-(4-azidophenyl)sulfanyl-5-bromopyrimidine?
2-(4-azidophenyl)sulfanyl-5-bromopyrimidine has a molecular weight of 308.16 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azidophenyl)sulfanyl-5-bromopyrimidine is sourced from PubChem (CID 169325124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).