2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid

C14H14N2O3S — CID 70198672

IUPAC2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid
SMILESCc1cc(OCC(=O)O)nc(SCc2ccccc2)n1
InChIInChI=1S/C14H14N2O3S/c1-10-7-12(19-8-13(17)18)16-14(15-10)20-9-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyYUUWSQXWOCVOPX-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.54
Rot. Bonds6

About 2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid

2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid (PubChem CID 70198672) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid
PubChem CID70198672
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid
SMILESCc1cc(OCC(=O)O)nc(SCc2ccccc2)n1
InChIInChI=1S/C14H14N2O3S/c1-10-7-12(19-8-13(17)18)16-14(15-10)20-9-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyYUUWSQXWOCVOPX-UHFFFAOYSA-N
XLogP2.54
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-4,6-dimethylpyrimidine
CID 716895
2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid
CID 107555108
2-[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxy-1-phenylethanone
CID 1105375
N-[(1S)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
CID 25286534
N-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
CID 25286537
1-[6-methyl-2-(2-oxopropylsulfanyl)pyrimidin-4-yl]oxypropan-2-one
CID 12753455
2-benzylsulfanyl-4,6-dimethylpyrimidin-5-ol
CID 14884312
2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine
CID 27042561
N'-[2-(4-benzoylphenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 16546797
2-[2-(4-hydroxyphenyl)-6-methylpyrimidin-4-yl]oxyacetic acid
CID 135409286
1-(4-methyl-6-phenylmethoxypyrimidin-2-yl)ethanone
CID 170640785
4-methyl-6-phenoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46034104

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid?
The IUPAC name of 2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid (CID 70198672) is 2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid.
What is the SMILES notation for 2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid?
The canonical SMILES for 2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid is Cc1cc(OCC(=O)O)nc(SCc2ccccc2)n1.
What is the InChIKey of 2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid?
The InChIKey is YUUWSQXWOCVOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-10-7-12(19-8-13(17)18)16-14(15-10)20-9-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,17,18).
What are the key properties of 2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid?
2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid has a molecular weight of 290.34 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid is sourced from PubChem (CID 70198672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).