2-methyl-2-(4-pyrimidin-5-ylpyrimidin-5-yl)sulfanylpropanoic acid

C12H12N4O2S — CID 70651138

IUPAC2-methyl-2-(4-pyrimidin-5-ylpyrimidin-5-yl)sulfanylpropanoic acid
SMILESCC(C)(Sc1cncnc1-c1cncnc1)C(=O)O
InChIInChI=1S/C12H12N4O2S/c1-12(2,11(17)18)19-9-5-15-7-16-10(9)8-3-13-6-14-4-8/h3-7H,1-2H3,(H,17,18)
InChIKeyFHTLXCPDFVDPJG-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.89
Rot. Bonds4

About 2-methyl-2-(4-pyrimidin-5-ylpyrimidin-5-yl)sulfanylpropanoic acid

2-methyl-2-(4-pyrimidin-5-ylpyrimidin-5-yl)sulfanylpropanoic acid (PubChem CID 70651138) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-methyl-2-(4-pyrimidin-5-ylpyrimidin-5-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-(4-pyrimidin-5-ylpyrimidin-5-yl)sulfanylpropanoic acid
PubChem CID70651138
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name2-methyl-2-(4-pyrimidin-5-ylpyrimidin-5-yl)sulfanylpropanoic acid
SMILESCC(C)(Sc1cncnc1-c1cncnc1)C(=O)O
InChIInChI=1S/C12H12N4O2S/c1-12(2,11(17)18)19-9-5-15-7-16-10(9)8-3-13-6-14-4-8/h3-7H,1-2H3,(H,17,18)
InChIKeyFHTLXCPDFVDPJG-UHFFFAOYSA-N
XLogP1.89
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-pyrimidin-5-ylpyrimidin-5-yl)sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-(4-pyrimidin-5-ylpyrimidin-5-yl)sulfanylpropanoic acid (CID 70651138) is 2-methyl-2-(4-pyrimidin-5-ylpyrimidin-5-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-(4-pyrimidin-5-ylpyrimidin-5-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-(4-pyrimidin-5-ylpyrimidin-5-yl)sulfanylpropanoic acid is CC(C)(Sc1cncnc1-c1cncnc1)C(=O)O.
What is the InChIKey of 2-methyl-2-(4-pyrimidin-5-ylpyrimidin-5-yl)sulfanylpropanoic acid?
The InChIKey is FHTLXCPDFVDPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-12(2,11(17)18)19-9-5-15-7-16-10(9)8-3-13-6-14-4-8/h3-7H,1-2H3,(H,17,18).
What are the key properties of 2-methyl-2-(4-pyrimidin-5-ylpyrimidin-5-yl)sulfanylpropanoic acid?
2-methyl-2-(4-pyrimidin-5-ylpyrimidin-5-yl)sulfanylpropanoic acid has a molecular weight of 276.32 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-pyrimidin-5-ylpyrimidin-5-yl)sulfanylpropanoic acid is sourced from PubChem (CID 70651138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).