4-bromo-6-(2-methylfuran-3-yl)sulfanyl-2-propan-2-ylpyrimidine

C12H13BrN2OS — CID 107780843

IUPAC4-bromo-6-(2-methylfuran-3-yl)sulfanyl-2-propan-2-ylpyrimidine
SMILESCc1occc1Sc1cc(Br)nc(C(C)C)n1
InChIInChI=1S/C12H13BrN2OS/c1-7(2)12-14-10(13)6-11(15-12)17-9-4-5-16-8(9)3/h4-7H,1-3H3
InChIKeyADUCWIFMOOHVAR-UHFFFAOYSA-N
MW313.22 g/mol
LogP4.42
Rot. Bonds3

About 4-bromo-6-(2-methylfuran-3-yl)sulfanyl-2-propan-2-ylpyrimidine

4-bromo-6-(2-methylfuran-3-yl)sulfanyl-2-propan-2-ylpyrimidine (PubChem CID 107780843) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 4-bromo-6-(2-methylfuran-3-yl)sulfanyl-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-bromo-6-(2-methylfuran-3-yl)sulfanyl-2-propan-2-ylpyrimidine
PubChem CID107780843
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name4-bromo-6-(2-methylfuran-3-yl)sulfanyl-2-propan-2-ylpyrimidine
SMILESCc1occc1Sc1cc(Br)nc(C(C)C)n1
InChIInChI=1S/C12H13BrN2OS/c1-7(2)12-14-10(13)6-11(15-12)17-9-4-5-16-8(9)3/h4-7H,1-3H3
InChIKeyADUCWIFMOOHVAR-UHFFFAOYSA-N
XLogP4.42
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(2-methylfuran-3-yl)sulfanyl-2-propan-2-ylpyrimidine?
The IUPAC name of 4-bromo-6-(2-methylfuran-3-yl)sulfanyl-2-propan-2-ylpyrimidine (CID 107780843) is 4-bromo-6-(2-methylfuran-3-yl)sulfanyl-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-bromo-6-(2-methylfuran-3-yl)sulfanyl-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-bromo-6-(2-methylfuran-3-yl)sulfanyl-2-propan-2-ylpyrimidine is Cc1occc1Sc1cc(Br)nc(C(C)C)n1.
What is the InChIKey of 4-bromo-6-(2-methylfuran-3-yl)sulfanyl-2-propan-2-ylpyrimidine?
The InChIKey is ADUCWIFMOOHVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-7(2)12-14-10(13)6-11(15-12)17-9-4-5-16-8(9)3/h4-7H,1-3H3.
What are the key properties of 4-bromo-6-(2-methylfuran-3-yl)sulfanyl-2-propan-2-ylpyrimidine?
4-bromo-6-(2-methylfuran-3-yl)sulfanyl-2-propan-2-ylpyrimidine has a molecular weight of 313.22 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(2-methylfuran-3-yl)sulfanyl-2-propan-2-ylpyrimidine is sourced from PubChem (CID 107780843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).