2-[1-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetic acid

C12H16N2O4S — CID 113292883

IUPAC2-[1-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCOc1cc(OC)nc(SCC2(CC(=O)O)CC2)n1
InChIInChI=1S/C12H16N2O4S/c1-17-8-5-9(18-2)14-11(13-8)19-7-12(3-4-12)6-10(15)16/h5H,3-4,6-7H2,1-2H3,(H,15,16)
InChIKeyHJZTVBDFBIXSKQ-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.84
Rot. Bonds7

About 2-[1-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 113292883) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[1-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID113292883
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name2-[1-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCOc1cc(OC)nc(SCC2(CC(=O)O)CC2)n1
InChIInChI=1S/C12H16N2O4S/c1-17-8-5-9(18-2)14-11(13-8)19-7-12(3-4-12)6-10(15)16/h5H,3-4,6-7H2,1-2H3,(H,15,16)
InChIKeyHJZTVBDFBIXSKQ-UHFFFAOYSA-N
XLogP1.84
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetic acid with MolForge

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Related Compounds

methyl 2-[1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776902
2-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1,3-dithiolan-2-yl]acetic acid
CID 54550738
2-[1-[(3-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65496783
2-[1-[[(6-methoxy-2-methylpyrimidin-4-yl)amino]methyl]cyclobutyl]acetic acid
CID 81162300
2-[1-[(4-acetylphenyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65441958
2-[1-[(4-propan-2-ylphenyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65496784
methyl 2-[1-[(4-methylpyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777017
3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropan-1-ol
CID 115355266
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-N-(propan-2-ylideneamino)acetamide
CID 3653479
3-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-2-one
CID 56980718
3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-2-one
CID 18966272
methyl 2-[1-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777604

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetic acid (CID 113292883) is 2-[1-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetic acid is COc1cc(OC)nc(SCC2(CC(=O)O)CC2)n1.
What is the InChIKey of 2-[1-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is HJZTVBDFBIXSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-17-8-5-9(18-2)14-11(13-8)19-7-12(3-4-12)6-10(15)16/h5H,3-4,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 284.34 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 113292883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).