2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid

C9H11ClN2O3S — CID 105355162

IUPAC2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(Sc1nc[nH]c(=O)c1Cl)C(=O)O
InChIInChI=1S/C9H11ClN2O3S/c1-4(2)6(9(14)15)16-8-5(10)7(13)11-3-12-8/h3-4,6H,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyWXHLZKMBTXIYTF-UHFFFAOYSA-N
MW262.72 g/mol
LogP1.62
Rot. Bonds4

About 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid

2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid (PubChem CID 105355162) has the molecular formula C9H11ClN2O3S and a molecular weight of 262.72 g/mol. Its IUPAC name is 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
PubChem CID105355162
Molecular FormulaC9H11ClN2O3S
Molecular Weight262.72 g/mol
Exact Mass262.02
IUPAC Name2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(Sc1nc[nH]c(=O)c1Cl)C(=O)O
InChIInChI=1S/C9H11ClN2O3S/c1-4(2)6(9(14)15)16-8-5(10)7(13)11-3-12-8/h3-4,6H,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyWXHLZKMBTXIYTF-UHFFFAOYSA-N
XLogP1.62
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid (CID 105355162) is 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid is CC(C)C(Sc1nc[nH]c(=O)c1Cl)C(=O)O.
What is the InChIKey of 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid?
The InChIKey is WXHLZKMBTXIYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3S/c1-4(2)6(9(14)15)16-8-5(10)7(13)11-3-12-8/h3-4,6H,1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid?
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid has a molecular weight of 262.72 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 105355162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).