propan-2-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

C9H11ClN2O2S — CID 19245655

IUPACpropan-2-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)OC(C)C)n1
InChIInChI=1S/C9H11ClN2O2S/c1-5(2)14-8(13)7-6(10)4-11-9(12-7)15-3/h4-5H,1-3H3
InChIKeyIRDOMTSCTZCUDL-UHFFFAOYSA-N
MW246.72 g/mol
LogP2.42
Rot. Bonds3

About propan-2-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

propan-2-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (PubChem CID 19245655) has the molecular formula C9H11ClN2O2S and a molecular weight of 246.72 g/mol. Its IUPAC name is propan-2-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
PubChem CID19245655
Molecular FormulaC9H11ClN2O2S
Molecular Weight246.72 g/mol
Exact Mass246.02
IUPAC Namepropan-2-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)OC(C)C)n1
InChIInChI=1S/C9H11ClN2O2S/c1-5(2)14-8(13)7-6(10)4-11-9(12-7)15-3/h4-5H,1-3H3
InChIKeyIRDOMTSCTZCUDL-UHFFFAOYSA-N
XLogP2.42
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of propan-2-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (CID 19245655) is propan-2-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for propan-2-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for propan-2-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is CSc1ncc(Cl)c(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The InChIKey is IRDOMTSCTZCUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2S/c1-5(2)14-8(13)7-6(10)4-11-9(12-7)15-3/h4-5H,1-3H3.
What are the key properties of propan-2-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
propan-2-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate has a molecular weight of 246.72 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 19245655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).