5-bromo-2-(3-methoxypropylsulfanyl)pyrimidine

C8H11BrN2OS — CID 63867246

IUPAC5-bromo-2-(3-methoxypropylsulfanyl)pyrimidine
SMILESCOCCCSc1ncc(Br)cn1
InChIInChI=1S/C8H11BrN2OS/c1-12-3-2-4-13-8-10-5-7(9)6-11-8/h5-6H,2-4H2,1H3
InChIKeyQAXOQJURNMXWRO-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.37
Rot. Bonds5

About 5-bromo-2-(3-methoxypropylsulfanyl)pyrimidine

5-bromo-2-(3-methoxypropylsulfanyl)pyrimidine (PubChem CID 63867246) has the molecular formula C8H11BrN2OS and a molecular weight of 263.16 g/mol. Its IUPAC name is 5-bromo-2-(3-methoxypropylsulfanyl)pyrimidine.

Molecular Properties

Compound Name5-bromo-2-(3-methoxypropylsulfanyl)pyrimidine
PubChem CID63867246
Molecular FormulaC8H11BrN2OS
Molecular Weight263.16 g/mol
Exact Mass261.98
IUPAC Name5-bromo-2-(3-methoxypropylsulfanyl)pyrimidine
SMILESCOCCCSc1ncc(Br)cn1
InChIInChI=1S/C8H11BrN2OS/c1-12-3-2-4-13-8-10-5-7(9)6-11-8/h5-6H,2-4H2,1H3
InChIKeyQAXOQJURNMXWRO-UHFFFAOYSA-N
XLogP2.37
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methoxypropylsulfanyl)pyrimidine?
The IUPAC name of 5-bromo-2-(3-methoxypropylsulfanyl)pyrimidine (CID 63867246) is 5-bromo-2-(3-methoxypropylsulfanyl)pyrimidine.
What is the SMILES notation for 5-bromo-2-(3-methoxypropylsulfanyl)pyrimidine?
The canonical SMILES for 5-bromo-2-(3-methoxypropylsulfanyl)pyrimidine is COCCCSc1ncc(Br)cn1.
What is the InChIKey of 5-bromo-2-(3-methoxypropylsulfanyl)pyrimidine?
The InChIKey is QAXOQJURNMXWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2OS/c1-12-3-2-4-13-8-10-5-7(9)6-11-8/h5-6H,2-4H2,1H3.
What are the key properties of 5-bromo-2-(3-methoxypropylsulfanyl)pyrimidine?
5-bromo-2-(3-methoxypropylsulfanyl)pyrimidine has a molecular weight of 263.16 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methoxypropylsulfanyl)pyrimidine is sourced from PubChem (CID 63867246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).