methyl 3-[2-ethyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate

C13H21N3O2S — CID 80937339

IUPACmethyl 3-[2-ethyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate
SMILESCCCNc1cc(SCCC(=O)OC)nc(CC)n1
InChIInChI=1S/C13H21N3O2S/c1-4-7-14-11-9-12(16-10(5-2)15-11)19-8-6-13(17)18-3/h9H,4-8H2,1-3H3,(H,14,15,16)
InChIKeyFJCQSBOOIDKSNP-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.52
Rot. Bonds8

About methyl 3-[2-ethyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate

methyl 3-[2-ethyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate (PubChem CID 80937339) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is methyl 3-[2-ethyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-ethyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate
PubChem CID80937339
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Namemethyl 3-[2-ethyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate
SMILESCCCNc1cc(SCCC(=O)OC)nc(CC)n1
InChIInChI=1S/C13H21N3O2S/c1-4-7-14-11-9-12(16-10(5-2)15-11)19-8-6-13(17)18-3/h9H,4-8H2,1-3H3,(H,14,15,16)
InChIKeyFJCQSBOOIDKSNP-UHFFFAOYSA-N
XLogP2.52
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(2-ethyl-6-hydrazinylpyrimidin-4-yl)sulfanylpropanoate
CID 80940205
methyl 3-[[2-propyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80954586
methyl 3-[2-(ethoxymethyl)-6-hydrazinylpyrimidin-4-yl]sulfanylpropanoate
CID 113402006
6-(2-methoxyethylsulfanyl)-N,2-dipropylpyrimidin-4-amine
CID 80947939
6-(2-methoxyethylsulfanyl)-2-(methoxymethyl)-N-propylpyrimidin-4-amine
CID 113401713
3-[[2-ethyl-6-(propylamino)pyrimidin-4-yl]amino]propanamide
CID 80933122
2-(ethoxymethyl)-6-pentylsulfanyl-N-propylpyrimidin-4-amine
CID 107765335
tert-butyl 2-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylacetate
CID 116688302
2-ethyl-N-methyl-6-propylsulfanylpyrimidin-4-amine
CID 80937028
2-ethyl-6-[(3-methylphenyl)methylsulfanyl]-N-propylpyrimidin-4-amine
CID 80939326
2-methyl-N-propyl-6-propylsulfanylpyrimidin-4-amine
CID 80886667
methyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate
CID 106771014

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-ethyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-ethyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate (CID 80937339) is methyl 3-[2-ethyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-ethyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-ethyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate is CCCNc1cc(SCCC(=O)OC)nc(CC)n1.
What is the InChIKey of methyl 3-[2-ethyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate?
The InChIKey is FJCQSBOOIDKSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-4-7-14-11-9-12(16-10(5-2)15-11)19-8-6-13(17)18-3/h9H,4-8H2,1-3H3,(H,14,15,16).
What are the key properties of methyl 3-[2-ethyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate?
methyl 3-[2-ethyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate has a molecular weight of 283.40 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-ethyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate is sourced from PubChem (CID 80937339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).