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

C11H14N2O3S — CID 43169291

IUPAC4-cyclopentylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SC2CCCC2)c1C(=O)O
InChIInChI=1S/C11H14N2O3S/c1-6-8(10(14)15)9(13-11(16)12-6)17-7-4-2-3-5-7/h7H,2-5H2,1H3,(H,14,15)(H,12,13,16)
InChIKeyTXWUSYWTZLFBLH-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.81
Rot. Bonds3

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

4-cyclopentylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43169291) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-cyclopentylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-cyclopentylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43169291
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name4-cyclopentylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SC2CCCC2)c1C(=O)O
InChIInChI=1S/C11H14N2O3S/c1-6-8(10(14)15)9(13-11(16)12-6)17-7-4-2-3-5-7/h7H,2-5H2,1H3,(H,14,15)(H,12,13,16)
InChIKeyTXWUSYWTZLFBLH-UHFFFAOYSA-N
XLogP1.81
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-cyclopentylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43169291) is 4-cyclopentylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-cyclopentylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-cyclopentylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SC2CCCC2)c1C(=O)O.
What is the InChIKey of 4-cyclopentylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is TXWUSYWTZLFBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-6-8(10(14)15)9(13-11(16)12-6)17-7-4-2-3-5-7/h7H,2-5H2,1H3,(H,14,15)(H,12,13,16).
What are the key properties of 4-cyclopentylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-cyclopentylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 254.31 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43169291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).