4-(2-butoxyethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid

C14H22N2O3S — CID 61483132

IUPAC4-(2-butoxyethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCCCOCCSc1nc(CC)nc(C)c1C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-4-6-7-19-8-9-20-13-12(14(17)18)10(3)15-11(5-2)16-13/h4-9H2,1-3H3,(H,17,18)
InChIKeyFHBPUXUXIPAEQD-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.95
Rot. Bonds9

About 4-(2-butoxyethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid

4-(2-butoxyethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid (PubChem CID 61483132) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-(2-butoxyethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-butoxyethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid
PubChem CID61483132
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name4-(2-butoxyethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCCCOCCSc1nc(CC)nc(C)c1C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-4-6-7-19-8-9-20-13-12(14(17)18)10(3)15-11(5-2)16-13/h4-9H2,1-3H3,(H,17,18)
InChIKeyFHBPUXUXIPAEQD-UHFFFAOYSA-N
XLogP2.95
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
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 4-(2-butoxyethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-butoxyethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid (CID 61483132) is 4-(2-butoxyethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-butoxyethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-butoxyethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid is CCCCOCCSc1nc(CC)nc(C)c1C(=O)O.
What is the InChIKey of 4-(2-butoxyethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is FHBPUXUXIPAEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-4-6-7-19-8-9-20-13-12(14(17)18)10(3)15-11(5-2)16-13/h4-9H2,1-3H3,(H,17,18).
What are the key properties of 4-(2-butoxyethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
4-(2-butoxyethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 298.41 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxyethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 61483132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).