2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylbutanoic acid

C10H10ClN3O2S2 — CID 87339774

IUPAC2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylbutanoic acid
SMILESCCC(Sc1nc(SC)nc(Cl)c1C#N)C(=O)O
InChIInChI=1S/C10H10ClN3O2S2/c1-3-6(9(15)16)18-8-5(4-12)7(11)13-10(14-8)17-2/h6H,3H2,1-2H3,(H,15,16)
InChIKeyCIFYUWMBGDMUGB-UHFFFAOYSA-N
MW303.80 g/mol
LogP2.68
Rot. Bonds5

About 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylbutanoic acid

2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylbutanoic acid (PubChem CID 87339774) has the molecular formula C10H10ClN3O2S2 and a molecular weight of 303.80 g/mol. Its IUPAC name is 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylbutanoic acid
PubChem CID87339774
Molecular FormulaC10H10ClN3O2S2
Molecular Weight303.80 g/mol
Exact Mass302.99
IUPAC Name2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylbutanoic acid
SMILESCCC(Sc1nc(SC)nc(Cl)c1C#N)C(=O)O
InChIInChI=1S/C10H10ClN3O2S2/c1-3-6(9(15)16)18-8-5(4-12)7(11)13-10(14-8)17-2/h6H,3H2,1-2H3,(H,15,16)
InChIKeyCIFYUWMBGDMUGB-UHFFFAOYSA-N
XLogP2.68
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.80
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Chloro-2-ethylsulfanyl-6-methylsulfanyl-pyrimidine-5-carbonitrile
CID 507188
(2-Amino-5-cyano-6-methylsulfanyl-pyrimidin-4-ylsulfanyl)-acetic acid
CID 59515444
Ethyl (6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-ylsulfanyl)acetate
CID 86617251
2-(6-Chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid
CID 87425786
Ethyl 2-(6-chloro-5-cyano-1-methyl-2-methylsulfanylpyrimidin-1-ium-4-yl)sulfanylacetate
CID 90713152
4-[4-Chloro-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-2-yl]sulfanylbutyl 2-sulfanylacetate
CID 91240132
2-(6-Chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetamide
CID 143626960
3-{[2-Amino-5-cyano-6-(methylsulfanyl)-4-pyrimidinyl]sulfanyl}-2-oxopropanoic acid
CID 5117403
Methyl 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanylpropanoate
CID 63733316
Methyl 2-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanylacetate
CID 63733521
Methyl 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanylpropanoate
CID 80978198
Methyl 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanylpropanoate
CID 80978273

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylbutanoic acid?
The IUPAC name of 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylbutanoic acid (CID 87339774) is 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylbutanoic acid?
The canonical SMILES for 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylbutanoic acid is CCC(Sc1nc(SC)nc(Cl)c1C#N)C(=O)O.
What is the InChIKey of 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylbutanoic acid?
The InChIKey is CIFYUWMBGDMUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2S2/c1-3-6(9(15)16)18-8-5(4-12)7(11)13-10(14-8)17-2/h6H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylbutanoic acid?
2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylbutanoic acid has a molecular weight of 303.80 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylbutanoic acid is sourced from PubChem (CID 87339774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).