4-(2,2-dimethylpropylsulfanyl)-6-propan-2-ylpyrimidine

C12H20N2S — CID 126513844

IUPAC4-(2,2-dimethylpropylsulfanyl)-6-propan-2-ylpyrimidine
SMILESCC(C)c1cc(SCC(C)(C)C)ncn1
InChIInChI=1S/C12H20N2S/c1-9(2)10-6-11(14-8-13-10)15-7-12(3,4)5/h6,8-9H,7H2,1-5H3
InChIKeyOBECLPCFDGNVMJ-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.74
Rot. Bonds3

About 4-(2,2-dimethylpropylsulfanyl)-6-propan-2-ylpyrimidine

4-(2,2-dimethylpropylsulfanyl)-6-propan-2-ylpyrimidine (PubChem CID 126513844) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylsulfanyl)-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-(2,2-dimethylpropylsulfanyl)-6-propan-2-ylpyrimidine
PubChem CID126513844
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name4-(2,2-dimethylpropylsulfanyl)-6-propan-2-ylpyrimidine
SMILESCC(C)c1cc(SCC(C)(C)C)ncn1
InChIInChI=1S/C12H20N2S/c1-9(2)10-6-11(14-8-13-10)15-7-12(3,4)5/h6,8-9H,7H2,1-5H3
InChIKeyOBECLPCFDGNVMJ-UHFFFAOYSA-N
XLogP3.74
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylsulfanyl)-6-propan-2-ylpyrimidine?
The IUPAC name of 4-(2,2-dimethylpropylsulfanyl)-6-propan-2-ylpyrimidine (CID 126513844) is 4-(2,2-dimethylpropylsulfanyl)-6-propan-2-ylpyrimidine.
What is the SMILES notation for 4-(2,2-dimethylpropylsulfanyl)-6-propan-2-ylpyrimidine?
The canonical SMILES for 4-(2,2-dimethylpropylsulfanyl)-6-propan-2-ylpyrimidine is CC(C)c1cc(SCC(C)(C)C)ncn1.
What is the InChIKey of 4-(2,2-dimethylpropylsulfanyl)-6-propan-2-ylpyrimidine?
The InChIKey is OBECLPCFDGNVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-9(2)10-6-11(14-8-13-10)15-7-12(3,4)5/h6,8-9H,7H2,1-5H3.
What are the key properties of 4-(2,2-dimethylpropylsulfanyl)-6-propan-2-ylpyrimidine?
4-(2,2-dimethylpropylsulfanyl)-6-propan-2-ylpyrimidine has a molecular weight of 224.37 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropylsulfanyl)-6-propan-2-ylpyrimidine is sourced from PubChem (CID 126513844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).