4-butan-2-yloxy-6-chloro-2-methylsulfanylpyrimidine

C9H13ClN2OS — CID 80544459

IUPAC4-butan-2-yloxy-6-chloro-2-methylsulfanylpyrimidine
SMILESCCC(C)Oc1cc(Cl)nc(SC)n1
InChIInChI=1S/C9H13ClN2OS/c1-4-6(2)13-8-5-7(10)11-9(12-8)14-3/h5-6H,4H2,1-3H3
InChIKeyWHTCGKYOSVYIOE-UHFFFAOYSA-N
MW232.74 g/mol
LogP3.03
Rot. Bonds4

About 4-butan-2-yloxy-6-chloro-2-methylsulfanylpyrimidine

4-butan-2-yloxy-6-chloro-2-methylsulfanylpyrimidine (PubChem CID 80544459) has the molecular formula C9H13ClN2OS and a molecular weight of 232.74 g/mol. Its IUPAC name is 4-butan-2-yloxy-6-chloro-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-butan-2-yloxy-6-chloro-2-methylsulfanylpyrimidine
PubChem CID80544459
Molecular FormulaC9H13ClN2OS
Molecular Weight232.74 g/mol
Exact Mass232.04
IUPAC Name4-butan-2-yloxy-6-chloro-2-methylsulfanylpyrimidine
SMILESCCC(C)Oc1cc(Cl)nc(SC)n1
InChIInChI=1S/C9H13ClN2OS/c1-4-6(2)13-8-5-7(10)11-9(12-8)14-3/h5-6H,4H2,1-3H3
InChIKeyWHTCGKYOSVYIOE-UHFFFAOYSA-N
XLogP3.03
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.74
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-6-chloro-2-methylsulfanylpyrimidine?
The IUPAC name of 4-butan-2-yloxy-6-chloro-2-methylsulfanylpyrimidine (CID 80544459) is 4-butan-2-yloxy-6-chloro-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-butan-2-yloxy-6-chloro-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-butan-2-yloxy-6-chloro-2-methylsulfanylpyrimidine is CCC(C)Oc1cc(Cl)nc(SC)n1.
What is the InChIKey of 4-butan-2-yloxy-6-chloro-2-methylsulfanylpyrimidine?
The InChIKey is WHTCGKYOSVYIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2OS/c1-4-6(2)13-8-5-7(10)11-9(12-8)14-3/h5-6H,4H2,1-3H3.
What are the key properties of 4-butan-2-yloxy-6-chloro-2-methylsulfanylpyrimidine?
4-butan-2-yloxy-6-chloro-2-methylsulfanylpyrimidine has a molecular weight of 232.74 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-6-chloro-2-methylsulfanylpyrimidine is sourced from PubChem (CID 80544459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).