4-(2-cyclopentylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C13H18N2O3S — CID 114190877

IUPAC4-(2-cyclopentylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCC2CCCC2)c1C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-8-10(12(16)17)11(15-13(18)14-8)19-7-6-9-4-2-3-5-9/h9H,2-7H2,1H3,(H,16,17)(H,14,15,18)
InChIKeyJIJPVKKBRXGSPI-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.45
Rot. Bonds5

About 4-(2-cyclopentylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-(2-cyclopentylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 114190877) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 4-(2-cyclopentylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-cyclopentylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID114190877
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name4-(2-cyclopentylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCC2CCCC2)c1C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-8-10(12(16)17)11(15-13(18)14-8)19-7-6-9-4-2-3-5-9/h9H,2-7H2,1H3,(H,16,17)(H,14,15,18)
InChIKeyJIJPVKKBRXGSPI-UHFFFAOYSA-N
XLogP2.45
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopentylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-cyclopentylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 114190877) is 4-(2-cyclopentylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-cyclopentylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-cyclopentylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCCC2CCCC2)c1C(=O)O.
What is the InChIKey of 4-(2-cyclopentylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is JIJPVKKBRXGSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8-10(12(16)17)11(15-13(18)14-8)19-7-6-9-4-2-3-5-9/h9H,2-7H2,1H3,(H,16,17)(H,14,15,18).
What are the key properties of 4-(2-cyclopentylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-(2-cyclopentylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentylethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 114190877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).