2-(3-butyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

C11H16N2O3S — CID 28690343

IUPAC2-(3-butyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCCCCn1c(=S)[nH]c(C)c(CC(=O)O)c1=O
InChIInChI=1S/C11H16N2O3S/c1-3-4-5-13-10(16)8(6-9(14)15)7(2)12-11(13)17/h3-6H2,1-2H3,(H,12,17)(H,14,15)
InChIKeySGYAVUNBSXSJDE-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.64
Rot. Bonds5

About 2-(3-butyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

2-(3-butyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (PubChem CID 28690343) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-(3-butyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-butyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
PubChem CID28690343
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-(3-butyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCCCCn1c(=S)[nH]c(C)c(CC(=O)O)c1=O
InChIInChI=1S/C11H16N2O3S/c1-3-4-5-13-10(16)8(6-9(14)15)7(2)12-11(13)17/h3-6H2,1-2H3,(H,12,17)(H,14,15)
InChIKeySGYAVUNBSXSJDE-UHFFFAOYSA-N
XLogP1.64
TPSA75.09 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 ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(3-butyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (CID 28690343) is 2-(3-butyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(3-butyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(3-butyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is CCCCn1c(=S)[nH]c(C)c(CC(=O)O)c1=O.
What is the InChIKey of 2-(3-butyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The InChIKey is SGYAVUNBSXSJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-3-4-5-13-10(16)8(6-9(14)15)7(2)12-11(13)17/h3-6H2,1-2H3,(H,12,17)(H,14,15).
What are the key properties of 2-(3-butyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
2-(3-butyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid has a molecular weight of 256.33 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 28690343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).