2-[[4-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid

C11H16N2O3S — CID 135402527

IUPAC2-[[4-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid
SMILESCc1nc(SCC(=O)O)[nH]c(=O)c1CC(C)C
InChIInChI=1S/C11H16N2O3S/c1-6(2)4-8-7(3)12-11(13-10(8)16)17-5-9(14)15/h6H,4-5H2,1-3H3,(H,14,15)(H,12,13,16)
InChIKeyNJGQRAIXAUDSGP-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.45
Rot. Bonds5

About 2-[[4-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid

2-[[4-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid (PubChem CID 135402527) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-[[4-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid
PubChem CID135402527
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-[[4-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid
SMILESCc1nc(SCC(=O)O)[nH]c(=O)c1CC(C)C
InChIInChI=1S/C11H16N2O3S/c1-6(2)4-8-7(3)12-11(13-10(8)16)17-5-9(14)15/h6H,4-5H2,1-3H3,(H,14,15)(H,12,13,16)
InChIKeyNJGQRAIXAUDSGP-UHFFFAOYSA-N
XLogP1.45
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid (CID 135402527) is 2-[[4-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid is Cc1nc(SCC(=O)O)[nH]c(=O)c1CC(C)C.
What is the InChIKey of 2-[[4-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
The InChIKey is NJGQRAIXAUDSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-6(2)4-8-7(3)12-11(13-10(8)16)17-5-9(14)15/h6H,4-5H2,1-3H3,(H,14,15)(H,12,13,16).
What are the key properties of 2-[[4-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
2-[[4-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid has a molecular weight of 256.33 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 135402527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).