methyl 2-(propylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate

C14H23N3O2S — CID 65040921

IUPACmethyl 2-(propylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate
SMILESCCCNC(CSc1nc(C)c(C)c(C)n1)C(=O)OC
InChIInChI=1S/C14H23N3O2S/c1-6-7-15-12(13(18)19-5)8-20-14-16-10(3)9(2)11(4)17-14/h12,15H,6-8H2,1-5H3
InChIKeyUTTAVMXJFRYJEI-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.04
Rot. Bonds7

About methyl 2-(propylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate

methyl 2-(propylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate (PubChem CID 65040921) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is methyl 2-(propylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(propylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate
PubChem CID65040921
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Namemethyl 2-(propylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate
SMILESCCCNC(CSc1nc(C)c(C)c(C)n1)C(=O)OC
InChIInChI=1S/C14H23N3O2S/c1-6-7-15-12(13(18)19-5)8-20-14-16-10(3)9(2)11(4)17-14/h12,15H,6-8H2,1-5H3
InChIKeyUTTAVMXJFRYJEI-UHFFFAOYSA-N
XLogP2.04
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(propylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate?
The IUPAC name of methyl 2-(propylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate (CID 65040921) is methyl 2-(propylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-(propylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate?
The canonical SMILES for methyl 2-(propylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate is CCCNC(CSc1nc(C)c(C)c(C)n1)C(=O)OC.
What is the InChIKey of methyl 2-(propylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate?
The InChIKey is UTTAVMXJFRYJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-6-7-15-12(13(18)19-5)8-20-14-16-10(3)9(2)11(4)17-14/h12,15H,6-8H2,1-5H3.
What are the key properties of methyl 2-(propylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate?
methyl 2-(propylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate has a molecular weight of 297.42 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(propylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 65040921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).