3-[4,6-dimethyl-2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]-2-methylpropanoic acid

C15H24N2O2S — CID 65293662

IUPAC3-[4,6-dimethyl-2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(CSCC(C)C)nc(C)c1CC(C)C(=O)O
InChIInChI=1S/C15H24N2O2S/c1-9(2)7-20-8-14-16-11(4)13(12(5)17-14)6-10(3)15(18)19/h9-10H,6-8H2,1-5H3,(H,18,19)
InChIKeyPVEHTSOLZNZOQI-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.25
Rot. Bonds7

About 3-[4,6-dimethyl-2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]-2-methylpropanoic acid

3-[4,6-dimethyl-2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]-2-methylpropanoic acid (PubChem CID 65293662) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]-2-methylpropanoic acid
PubChem CID65293662
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name3-[4,6-dimethyl-2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(CSCC(C)C)nc(C)c1CC(C)C(=O)O
InChIInChI=1S/C15H24N2O2S/c1-9(2)7-20-8-14-16-11(4)13(12(5)17-14)6-10(3)15(18)19/h9-10H,6-8H2,1-5H3,(H,18,19)
InChIKeyPVEHTSOLZNZOQI-UHFFFAOYSA-N
XLogP3.25
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-6-methyl-2-(2-methylpropylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 116647312
3-[2-(3-methoxypropyl)-4,6-dimethylpyrimidin-5-yl]-2-methylpropanoic acid
CID 65293615
3-[4,6-dimethyl-2-(1-methylsulfonylethyl)pyrimidin-5-yl]-2-methylpropanoic acid
CID 116633068
3-[4,6-dimethyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-5-yl]-2-methylpropanoic acid
CID 103475996
2-[4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidin-5-yl]propanoic acid
CID 65129167
3-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-methylpropanoic acid
CID 105448912
(2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoic acid
CID 92845870
3-[1-(2,2-dimethylpropyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid
CID 65293601
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid
CID 65296103
3-[4,6-dimethyl-1-(4-methylpentan-2-yl)-2-oxopyrimidin-5-yl]-2-methylpropanoic acid
CID 65293363
2-[4,6-dimethyl-2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]-N-propan-2-ylpropan-1-amine
CID 65137564
N,6-dimethyl-2-(2-methylpropylsulfanylmethyl)-5-propan-2-ylpyrimidin-4-amine
CID 65136966

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dimethyl-2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[4,6-dimethyl-2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]-2-methylpropanoic acid (CID 65293662) is 3-[4,6-dimethyl-2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4,6-dimethyl-2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4,6-dimethyl-2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]-2-methylpropanoic acid is Cc1nc(CSCC(C)C)nc(C)c1CC(C)C(=O)O.
What is the InChIKey of 3-[4,6-dimethyl-2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]-2-methylpropanoic acid?
The InChIKey is PVEHTSOLZNZOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-9(2)7-20-8-14-16-11(4)13(12(5)17-14)6-10(3)15(18)19/h9-10H,6-8H2,1-5H3,(H,18,19).
What are the key properties of 3-[4,6-dimethyl-2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]-2-methylpropanoic acid?
3-[4,6-dimethyl-2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]-2-methylpropanoic acid has a molecular weight of 296.44 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dimethyl-2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 65293662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).