5-bromo-4-methoxy-2-(2-methylpropylsulfanyl)pyrimidine

C9H13BrN2OS — CID 106999437

IUPAC5-bromo-4-methoxy-2-(2-methylpropylsulfanyl)pyrimidine
SMILESCOc1nc(SCC(C)C)ncc1Br
InChIInChI=1S/C9H13BrN2OS/c1-6(2)5-14-9-11-4-7(10)8(12-9)13-3/h4,6H,5H2,1-3H3
InChIKeyVCEOOXTYLXSWPM-UHFFFAOYSA-N
MW277.19 g/mol
LogP3.00
Rot. Bonds4

About 5-bromo-4-methoxy-2-(2-methylpropylsulfanyl)pyrimidine

5-bromo-4-methoxy-2-(2-methylpropylsulfanyl)pyrimidine (PubChem CID 106999437) has the molecular formula C9H13BrN2OS and a molecular weight of 277.19 g/mol. Its IUPAC name is 5-bromo-4-methoxy-2-(2-methylpropylsulfanyl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4-methoxy-2-(2-methylpropylsulfanyl)pyrimidine
PubChem CID106999437
Molecular FormulaC9H13BrN2OS
Molecular Weight277.19 g/mol
Exact Mass275.99
IUPAC Name5-bromo-4-methoxy-2-(2-methylpropylsulfanyl)pyrimidine
SMILESCOc1nc(SCC(C)C)ncc1Br
InChIInChI=1S/C9H13BrN2OS/c1-6(2)5-14-9-11-4-7(10)8(12-9)13-3/h4,6H,5H2,1-3H3
InChIKeyVCEOOXTYLXSWPM-UHFFFAOYSA-N
XLogP3.00
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methoxy-2-(2-methylpropylsulfanyl)pyrimidine?
The IUPAC name of 5-bromo-4-methoxy-2-(2-methylpropylsulfanyl)pyrimidine (CID 106999437) is 5-bromo-4-methoxy-2-(2-methylpropylsulfanyl)pyrimidine.
What is the SMILES notation for 5-bromo-4-methoxy-2-(2-methylpropylsulfanyl)pyrimidine?
The canonical SMILES for 5-bromo-4-methoxy-2-(2-methylpropylsulfanyl)pyrimidine is COc1nc(SCC(C)C)ncc1Br.
What is the InChIKey of 5-bromo-4-methoxy-2-(2-methylpropylsulfanyl)pyrimidine?
The InChIKey is VCEOOXTYLXSWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2OS/c1-6(2)5-14-9-11-4-7(10)8(12-9)13-3/h4,6H,5H2,1-3H3.
What are the key properties of 5-bromo-4-methoxy-2-(2-methylpropylsulfanyl)pyrimidine?
5-bromo-4-methoxy-2-(2-methylpropylsulfanyl)pyrimidine has a molecular weight of 277.19 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-2-(2-methylpropylsulfanyl)pyrimidine is sourced from PubChem (CID 106999437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).