2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid

C10H14N2O3S — CID 135909808

IUPAC2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid
SMILESCc1nc(SC(C)(C)C(=O)O)[nH]c(=O)c1C
InChIInChI=1S/C10H14N2O3S/c1-5-6(2)11-9(12-7(5)13)16-10(3,4)8(14)15/h1-4H3,(H,14,15)(H,11,12,13)
InChIKeySNXOBCGUUZXXAU-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.34
Rot. Bonds3

About 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid

2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid (PubChem CID 135909808) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid
PubChem CID135909808
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid
SMILESCc1nc(SC(C)(C)C(=O)O)[nH]c(=O)c1C
InChIInChI=1S/C10H14N2O3S/c1-5-6(2)11-9(12-7(5)13)16-10(3,4)8(14)15/h1-4H3,(H,14,15)(H,11,12,13)
InChIKeySNXOBCGUUZXXAU-UHFFFAOYSA-N
XLogP1.34
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid (CID 135909808) is 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid is Cc1nc(SC(C)(C)C(=O)O)[nH]c(=O)c1C.
What is the InChIKey of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid?
The InChIKey is SNXOBCGUUZXXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-5-6(2)11-9(12-7(5)13)16-10(3,4)8(14)15/h1-4H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid?
2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 135909808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).