5-bromo-2-(phenylsulfanylmethoxy)pyrimidine

C11H9BrN2OS — CID 15681712

IUPAC5-bromo-2-(phenylsulfanylmethoxy)pyrimidine
SMILESBrc1cnc(OCSc2ccccc2)nc1
InChIInChI=1S/C11H9BrN2OS/c12-9-6-13-11(14-7-9)15-8-16-10-4-2-1-3-5-10/h1-7H,8H2
InChIKeyRDQSWHGFOALQHJ-UHFFFAOYSA-N
MW297.18 g/mol
LogP3.37
Rot. Bonds4

About 5-bromo-2-(phenylsulfanylmethoxy)pyrimidine

5-bromo-2-(phenylsulfanylmethoxy)pyrimidine (PubChem CID 15681712) has the molecular formula C11H9BrN2OS and a molecular weight of 297.18 g/mol. Its IUPAC name is 5-bromo-2-(phenylsulfanylmethoxy)pyrimidine.

Molecular Properties

Compound Name5-bromo-2-(phenylsulfanylmethoxy)pyrimidine
PubChem CID15681712
Molecular FormulaC11H9BrN2OS
Molecular Weight297.18 g/mol
Exact Mass295.96
IUPAC Name5-bromo-2-(phenylsulfanylmethoxy)pyrimidine
SMILESBrc1cnc(OCSc2ccccc2)nc1
InChIInChI=1S/C11H9BrN2OS/c12-9-6-13-11(14-7-9)15-8-16-10-4-2-1-3-5-10/h1-7H,8H2
InChIKeyRDQSWHGFOALQHJ-UHFFFAOYSA-N
XLogP3.37
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(phenylsulfanylmethoxy)pyrimidine?
The IUPAC name of 5-bromo-2-(phenylsulfanylmethoxy)pyrimidine (CID 15681712) is 5-bromo-2-(phenylsulfanylmethoxy)pyrimidine.
What is the SMILES notation for 5-bromo-2-(phenylsulfanylmethoxy)pyrimidine?
The canonical SMILES for 5-bromo-2-(phenylsulfanylmethoxy)pyrimidine is Brc1cnc(OCSc2ccccc2)nc1.
What is the InChIKey of 5-bromo-2-(phenylsulfanylmethoxy)pyrimidine?
The InChIKey is RDQSWHGFOALQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2OS/c12-9-6-13-11(14-7-9)15-8-16-10-4-2-1-3-5-10/h1-7H,8H2.
What are the key properties of 5-bromo-2-(phenylsulfanylmethoxy)pyrimidine?
5-bromo-2-(phenylsulfanylmethoxy)pyrimidine has a molecular weight of 297.18 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(phenylsulfanylmethoxy)pyrimidine is sourced from PubChem (CID 15681712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).