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

C12H18N2O3S — CID 28690416

IUPAC2-[6-methyl-3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid
SMILESCc1[nH]c(=S)n(CCC(C)C)c(=O)c1CC(=O)O
InChIInChI=1S/C12H18N2O3S/c1-7(2)4-5-14-11(17)9(6-10(15)16)8(3)13-12(14)18/h7H,4-6H2,1-3H3,(H,13,18)(H,15,16)
InChIKeyAVDDMSHWVVAGSW-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.89
Rot. Bonds5

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

2-[6-methyl-3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid (PubChem CID 28690416) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[6-methyl-3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[6-methyl-3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid
PubChem CID28690416
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[6-methyl-3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid
SMILESCc1[nH]c(=S)n(CCC(C)C)c(=O)c1CC(=O)O
InChIInChI=1S/C12H18N2O3S/c1-7(2)4-5-14-11(17)9(6-10(15)16)8(3)13-12(14)18/h7H,4-6H2,1-3H3,(H,13,18)(H,15,16)
InChIKeyAVDDMSHWVVAGSW-UHFFFAOYSA-N
XLogP1.89
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.89
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-[6-methyl-3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[6-methyl-3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid (CID 28690416) is 2-[6-methyl-3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[6-methyl-3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[6-methyl-3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid is Cc1[nH]c(=S)n(CCC(C)C)c(=O)c1CC(=O)O.
What is the InChIKey of 2-[6-methyl-3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is AVDDMSHWVVAGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-7(2)4-5-14-11(17)9(6-10(15)16)8(3)13-12(14)18/h7H,4-6H2,1-3H3,(H,13,18)(H,15,16).
What are the key properties of 2-[6-methyl-3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid?
2-[6-methyl-3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 270.35 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 28690416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).