2-[4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidin-5-yl]propanoic acid

C13H20N2O2S — CID 65129167

IUPAC2-[4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidin-5-yl]propanoic acid
SMILESCCCSCc1nc(C)c(C(C)C(=O)O)c(C)n1
InChIInChI=1S/C13H20N2O2S/c1-5-6-18-7-11-14-9(3)12(10(4)15-11)8(2)13(16)17/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyVXULEQOEOHZDBW-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.92
Rot. Bonds6

About 2-[4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidin-5-yl]propanoic acid

2-[4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidin-5-yl]propanoic acid (PubChem CID 65129167) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidin-5-yl]propanoic acid
PubChem CID65129167
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-[4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidin-5-yl]propanoic acid
SMILESCCCSCc1nc(C)c(C(C)C(=O)O)c(C)n1
InChIInChI=1S/C13H20N2O2S/c1-5-6-18-7-11-14-9(3)12(10(4)15-11)8(2)13(16)17/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyVXULEQOEOHZDBW-UHFFFAOYSA-N
XLogP2.92
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-[4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidin-5-yl]propanoic acid (CID 65129167) is 2-[4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-[4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-[4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidin-5-yl]propanoic acid is CCCSCc1nc(C)c(C(C)C(=O)O)c(C)n1.
What is the InChIKey of 2-[4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidin-5-yl]propanoic acid?
The InChIKey is VXULEQOEOHZDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-5-6-18-7-11-14-9(3)12(10(4)15-11)8(2)13(16)17/h8H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 2-[4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidin-5-yl]propanoic acid?
2-[4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidin-5-yl]propanoic acid has a molecular weight of 268.38 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 65129167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).