methyl 2-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylacetate

C13H19N3O2S — CID 80989906

IUPACmethyl 2-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylacetate
SMILESCCNc1nc(C2CC2)nc(SCC(=O)OC)c1C
InChIInChI=1S/C13H19N3O2S/c1-4-14-11-8(2)13(19-7-10(17)18-3)16-12(15-11)9-5-6-9/h9H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyLSSJZFLQKZJIDI-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.36
Rot. Bonds6

About methyl 2-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylacetate

methyl 2-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylacetate (PubChem CID 80989906) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 2-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylacetate
PubChem CID80989906
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Namemethyl 2-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylacetate
SMILESCCNc1nc(C2CC2)nc(SCC(=O)OC)c1C
InChIInChI=1S/C13H19N3O2S/c1-4-14-11-8(2)13(19-7-10(17)18-3)16-12(15-11)9-5-6-9/h9H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyLSSJZFLQKZJIDI-UHFFFAOYSA-N
XLogP2.36
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylacetate?
The IUPAC name of methyl 2-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylacetate (CID 80989906) is methyl 2-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylacetate is CCNc1nc(C2CC2)nc(SCC(=O)OC)c1C.
What is the InChIKey of methyl 2-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylacetate?
The InChIKey is LSSJZFLQKZJIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-4-14-11-8(2)13(19-7-10(17)18-3)16-12(15-11)9-5-6-9/h9H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of methyl 2-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylacetate?
methyl 2-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylacetate has a molecular weight of 281.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 80989906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).