5-bromo-4-(furan-2-ylmethylsulfanyl)-2-methylpyrimidine

C10H9BrN2OS — CID 131182536

IUPAC5-bromo-4-(furan-2-ylmethylsulfanyl)-2-methylpyrimidine
SMILESCc1ncc(Br)c(SCc2ccco2)n1
InChIInChI=1S/C10H9BrN2OS/c1-7-12-5-9(11)10(13-7)15-6-8-3-2-4-14-8/h2-5H,6H2,1H3
InChIKeyIDMDAIBCWDNFAU-UHFFFAOYSA-N
MW285.17 g/mol
LogP3.43
Rot. Bonds3

About 5-bromo-4-(furan-2-ylmethylsulfanyl)-2-methylpyrimidine

5-bromo-4-(furan-2-ylmethylsulfanyl)-2-methylpyrimidine (PubChem CID 131182536) has the molecular formula C10H9BrN2OS and a molecular weight of 285.17 g/mol. Its IUPAC name is 5-bromo-4-(furan-2-ylmethylsulfanyl)-2-methylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-(furan-2-ylmethylsulfanyl)-2-methylpyrimidine
PubChem CID131182536
Molecular FormulaC10H9BrN2OS
Molecular Weight285.17 g/mol
Exact Mass283.96
IUPAC Name5-bromo-4-(furan-2-ylmethylsulfanyl)-2-methylpyrimidine
SMILESCc1ncc(Br)c(SCc2ccco2)n1
InChIInChI=1S/C10H9BrN2OS/c1-7-12-5-9(11)10(13-7)15-6-8-3-2-4-14-8/h2-5H,6H2,1H3
InChIKeyIDMDAIBCWDNFAU-UHFFFAOYSA-N
XLogP3.43
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(furan-2-ylmethylsulfanyl)-2-methylpyrimidine?
The IUPAC name of 5-bromo-4-(furan-2-ylmethylsulfanyl)-2-methylpyrimidine (CID 131182536) is 5-bromo-4-(furan-2-ylmethylsulfanyl)-2-methylpyrimidine.
What is the SMILES notation for 5-bromo-4-(furan-2-ylmethylsulfanyl)-2-methylpyrimidine?
The canonical SMILES for 5-bromo-4-(furan-2-ylmethylsulfanyl)-2-methylpyrimidine is Cc1ncc(Br)c(SCc2ccco2)n1.
What is the InChIKey of 5-bromo-4-(furan-2-ylmethylsulfanyl)-2-methylpyrimidine?
The InChIKey is IDMDAIBCWDNFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2OS/c1-7-12-5-9(11)10(13-7)15-6-8-3-2-4-14-8/h2-5H,6H2,1H3.
What are the key properties of 5-bromo-4-(furan-2-ylmethylsulfanyl)-2-methylpyrimidine?
5-bromo-4-(furan-2-ylmethylsulfanyl)-2-methylpyrimidine has a molecular weight of 285.17 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(furan-2-ylmethylsulfanyl)-2-methylpyrimidine is sourced from PubChem (CID 131182536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).