2,4-dimethyl-6-[2-(3-methylbutoxy)ethylsulfanyl]pyrimidine-5-carboxylic acid

C14H22N2O3S — CID 61484055

IUPAC2,4-dimethyl-6-[2-(3-methylbutoxy)ethylsulfanyl]pyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCCOCCC(C)C)n1
InChIInChI=1S/C14H22N2O3S/c1-9(2)5-6-19-7-8-20-13-12(14(17)18)10(3)15-11(4)16-13/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyVSPRGJHCAYFERP-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.95
Rot. Bonds8

About 2,4-dimethyl-6-[2-(3-methylbutoxy)ethylsulfanyl]pyrimidine-5-carboxylic acid

2,4-dimethyl-6-[2-(3-methylbutoxy)ethylsulfanyl]pyrimidine-5-carboxylic acid (PubChem CID 61484055) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2,4-dimethyl-6-[2-(3-methylbutoxy)ethylsulfanyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-6-[2-(3-methylbutoxy)ethylsulfanyl]pyrimidine-5-carboxylic acid
PubChem CID61484055
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name2,4-dimethyl-6-[2-(3-methylbutoxy)ethylsulfanyl]pyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCCOCCC(C)C)n1
InChIInChI=1S/C14H22N2O3S/c1-9(2)5-6-19-7-8-20-13-12(14(17)18)10(3)15-11(4)16-13/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyVSPRGJHCAYFERP-UHFFFAOYSA-N
XLogP2.95
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-dimethyl-6-[2-(3-methylbutoxy)ethylsulfanyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dimethyl-6-[2-(3-methylbutoxy)ethylsulfanyl]pyrimidine-5-carboxylic acid (CID 61484055) is 2,4-dimethyl-6-[2-(3-methylbutoxy)ethylsulfanyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-6-[2-(3-methylbutoxy)ethylsulfanyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-6-[2-(3-methylbutoxy)ethylsulfanyl]pyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(SCCOCCC(C)C)n1.
What is the InChIKey of 2,4-dimethyl-6-[2-(3-methylbutoxy)ethylsulfanyl]pyrimidine-5-carboxylic acid?
The InChIKey is VSPRGJHCAYFERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-9(2)5-6-19-7-8-20-13-12(14(17)18)10(3)15-11(4)16-13/h9H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 2,4-dimethyl-6-[2-(3-methylbutoxy)ethylsulfanyl]pyrimidine-5-carboxylic acid?
2,4-dimethyl-6-[2-(3-methylbutoxy)ethylsulfanyl]pyrimidine-5-carboxylic acid has a molecular weight of 298.41 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[2-(3-methylbutoxy)ethylsulfanyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 61484055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).