4-(methylsulfanylmethyl)-5-propan-2-ylpyrimidine

C9H14N2S — CID 163886066

IUPAC4-(methylsulfanylmethyl)-5-propan-2-ylpyrimidine
SMILESCSCc1ncncc1C(C)C
InChIInChI=1S/C9H14N2S/c1-7(2)8-4-10-6-11-9(8)5-12-3/h4,6-7H,5H2,1-3H3
InChIKeyPXKDUBMXFNYQMT-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.46
Rot. Bonds3

About 4-(methylsulfanylmethyl)-5-propan-2-ylpyrimidine

4-(methylsulfanylmethyl)-5-propan-2-ylpyrimidine (PubChem CID 163886066) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 4-(methylsulfanylmethyl)-5-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-(methylsulfanylmethyl)-5-propan-2-ylpyrimidine
PubChem CID163886066
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name4-(methylsulfanylmethyl)-5-propan-2-ylpyrimidine
SMILESCSCc1ncncc1C(C)C
InChIInChI=1S/C9H14N2S/c1-7(2)8-4-10-6-11-9(8)5-12-3/h4,6-7H,5H2,1-3H3
InChIKeyPXKDUBMXFNYQMT-UHFFFAOYSA-N
XLogP2.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfanylmethyl)-5-propan-2-ylpyrimidine?
The IUPAC name of 4-(methylsulfanylmethyl)-5-propan-2-ylpyrimidine (CID 163886066) is 4-(methylsulfanylmethyl)-5-propan-2-ylpyrimidine.
What is the SMILES notation for 4-(methylsulfanylmethyl)-5-propan-2-ylpyrimidine?
The canonical SMILES for 4-(methylsulfanylmethyl)-5-propan-2-ylpyrimidine is CSCc1ncncc1C(C)C.
What is the InChIKey of 4-(methylsulfanylmethyl)-5-propan-2-ylpyrimidine?
The InChIKey is PXKDUBMXFNYQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-7(2)8-4-10-6-11-9(8)5-12-3/h4,6-7H,5H2,1-3H3.
What are the key properties of 4-(methylsulfanylmethyl)-5-propan-2-ylpyrimidine?
4-(methylsulfanylmethyl)-5-propan-2-ylpyrimidine has a molecular weight of 182.29 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfanylmethyl)-5-propan-2-ylpyrimidine is sourced from PubChem (CID 163886066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).