(2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid

C11H16N2O4S — CID 820742

IUPAC(2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid
SMILESCOc1cc(OC)nc(S[C@@H](C(=O)O)C(C)C)n1
InChIInChI=1S/C11H16N2O4S/c1-6(2)9(10(14)15)18-11-12-7(16-3)5-8(13-11)17-4/h5-6,9H,1-4H3,(H,14,15)/t9-/m1/s1
InChIKeyODJGAFMWKUVTML-SECBINFHSA-N
MW272.33 g/mol
LogP1.70
Rot. Bonds6

About (2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid

(2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid (PubChem CID 820742) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is (2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid
PubChem CID820742
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name(2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid
SMILESCOc1cc(OC)nc(S[C@@H](C(=O)O)C(C)C)n1
InChIInChI=1S/C11H16N2O4S/c1-6(2)9(10(14)15)18-11-12-7(16-3)5-8(13-11)17-4/h5-6,9H,1-4H3,(H,14,15)/t9-/m1/s1
InChIKeyODJGAFMWKUVTML-SECBINFHSA-N
XLogP1.70
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1-imino-4-methylpentan-2-one
CID 57133759
3-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-2-one
CID 56980718
3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-2-one
CID 18966272
3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanoic acid
CID 105483713
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoic acid
CID 122049707
2-bromo-5-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6,6-dimethylhept-2-enoic acid
CID 154242025
2-(4,6-dimethoxypyrimidin-2-yl)-4-methylpentanoic acid
CID 113428058
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-ethylpentan-1-ol
CID 18966120
2-(4-chloro-6-methoxypyrimidin-2-yl)sulfanylpropanal
CID 18966112
2-(4-chloro-2-methylphenoxy)-4-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5,5-dimethylhexanoic acid
CID 67844355
5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
CID 14601113
3-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutanal
CID 18966213

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid (CID 820742) is (2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid is COc1cc(OC)nc(S[C@@H](C(=O)O)C(C)C)n1.
What is the InChIKey of (2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid?
The InChIKey is ODJGAFMWKUVTML-SECBINFHSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-6(2)9(10(14)15)18-11-12-7(16-3)5-8(13-11)17-4/h5-6,9H,1-4H3,(H,14,15)/t9-/m1/s1.
What are the key properties of (2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid?
(2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid has a molecular weight of 272.33 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 820742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).