methyl 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate

C13H21N3O2S — CID 55054090

IUPACmethyl 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate
SMILESCCCNC(C)(CSc1nccc(C)n1)C(=O)OC
InChIInChI=1S/C13H21N3O2S/c1-5-7-15-13(3,11(17)18-4)9-19-12-14-8-6-10(2)16-12/h6,8,15H,5,7,9H2,1-4H3
InChIKeyAFTBPVJSNPFLCF-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.81
Rot. Bonds7

About methyl 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate

methyl 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate (PubChem CID 55054090) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is methyl 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate
PubChem CID55054090
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Namemethyl 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate
SMILESCCCNC(C)(CSc1nccc(C)n1)C(=O)OC
InChIInChI=1S/C13H21N3O2S/c1-5-7-15-13(3,11(17)18-4)9-19-12-14-8-6-10(2)16-12/h6,8,15H,5,7,9H2,1-4H3
InChIKeyAFTBPVJSNPFLCF-UHFFFAOYSA-N
XLogP1.81
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate?
The IUPAC name of methyl 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate (CID 55054090) is methyl 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate.
What is the SMILES notation for methyl 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate?
The canonical SMILES for methyl 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate is CCCNC(C)(CSc1nccc(C)n1)C(=O)OC.
What is the InChIKey of methyl 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate?
The InChIKey is AFTBPVJSNPFLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-5-7-15-13(3,11(17)18-4)9-19-12-14-8-6-10(2)16-12/h6,8,15H,5,7,9H2,1-4H3.
What are the key properties of methyl 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate?
methyl 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate has a molecular weight of 283.40 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate is sourced from PubChem (CID 55054090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).