6-methyl-2-oxo-4-pentylsulfanyl-1H-pyrimidine-5-carboxylic acid

C11H16N2O3S — CID 43350609

IUPAC6-methyl-2-oxo-4-pentylsulfanyl-1H-pyrimidine-5-carboxylic acid
SMILESCCCCCSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-3-4-5-6-17-9-8(10(14)15)7(2)12-11(16)13-9/h3-6H2,1-2H3,(H,14,15)(H,12,13,16)
InChIKeyILMKUQCBCVGYAG-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.06
Rot. Bonds6

About 6-methyl-2-oxo-4-pentylsulfanyl-1H-pyrimidine-5-carboxylic acid

6-methyl-2-oxo-4-pentylsulfanyl-1H-pyrimidine-5-carboxylic acid (PubChem CID 43350609) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 6-methyl-2-oxo-4-pentylsulfanyl-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-oxo-4-pentylsulfanyl-1H-pyrimidine-5-carboxylic acid
PubChem CID43350609
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name6-methyl-2-oxo-4-pentylsulfanyl-1H-pyrimidine-5-carboxylic acid
SMILESCCCCCSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-3-4-5-6-17-9-8(10(14)15)7(2)12-11(16)13-9/h3-6H2,1-2H3,(H,14,15)(H,12,13,16)
InChIKeyILMKUQCBCVGYAG-UHFFFAOYSA-N
XLogP2.06
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.06
H-Bond Donors ≤ 52
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 6-methyl-2-oxo-4-pentylsulfanyl-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-2-oxo-4-pentylsulfanyl-1H-pyrimidine-5-carboxylic acid (CID 43350609) is 6-methyl-2-oxo-4-pentylsulfanyl-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-2-oxo-4-pentylsulfanyl-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-2-oxo-4-pentylsulfanyl-1H-pyrimidine-5-carboxylic acid is CCCCCSc1nc(=O)[nH]c(C)c1C(=O)O.
What is the InChIKey of 6-methyl-2-oxo-4-pentylsulfanyl-1H-pyrimidine-5-carboxylic acid?
The InChIKey is ILMKUQCBCVGYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-3-4-5-6-17-9-8(10(14)15)7(2)12-11(16)13-9/h3-6H2,1-2H3,(H,14,15)(H,12,13,16).
What are the key properties of 6-methyl-2-oxo-4-pentylsulfanyl-1H-pyrimidine-5-carboxylic acid?
6-methyl-2-oxo-4-pentylsulfanyl-1H-pyrimidine-5-carboxylic acid has a molecular weight of 256.33 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-4-pentylsulfanyl-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43350609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).