4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylic acid

C11H16N2O2S — CID 65129168

IUPAC4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylic acid
SMILESCCCSCc1nc(C)c(C(=O)O)c(C)n1
InChIInChI=1S/C11H16N2O2S/c1-4-5-16-6-9-12-7(2)10(11(14)15)8(3)13-9/h4-6H2,1-3H3,(H,14,15)
InChIKeyZGMOQPSRYKRAOW-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.43
Rot. Bonds5

About 4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylic acid

4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylic acid (PubChem CID 65129168) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylic acid
PubChem CID65129168
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylic acid
SMILESCCCSCc1nc(C)c(C(=O)O)c(C)n1
InChIInChI=1S/C11H16N2O2S/c1-4-5-16-6-9-12-7(2)10(11(14)15)8(3)13-9/h4-6H2,1-3H3,(H,14,15)
InChIKeyZGMOQPSRYKRAOW-UHFFFAOYSA-N
XLogP2.43
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.43
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 4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylic acid (CID 65129168) is 4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylic acid is CCCSCc1nc(C)c(C(=O)O)c(C)n1.
What is the InChIKey of 4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylic acid?
The InChIKey is ZGMOQPSRYKRAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-4-5-16-6-9-12-7(2)10(11(14)15)8(3)13-9/h4-6H2,1-3H3,(H,14,15).
What are the key properties of 4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylic acid?
4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylic acid has a molecular weight of 240.33 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 65129168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).