methyl 3-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylpropanoate

C14H21N3O2S — CID 80990008

IUPACmethyl 3-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylpropanoate
SMILESCCNc1nc(C2CC2)nc(SCCC(=O)OC)c1C
InChIInChI=1S/C14H21N3O2S/c1-4-15-12-9(2)14(20-8-7-11(18)19-3)17-13(16-12)10-5-6-10/h10H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyDICBRVSTFDTFHW-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.75
Rot. Bonds7

About methyl 3-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylpropanoate

methyl 3-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylpropanoate (PubChem CID 80990008) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is methyl 3-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylpropanoate
PubChem CID80990008
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Namemethyl 3-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylpropanoate
SMILESCCNc1nc(C2CC2)nc(SCCC(=O)OC)c1C
InChIInChI=1S/C14H21N3O2S/c1-4-15-12-9(2)14(20-8-7-11(18)19-3)17-13(16-12)10-5-6-10/h10H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyDICBRVSTFDTFHW-UHFFFAOYSA-N
XLogP2.75
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylpropanoate (CID 80990008) is methyl 3-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylpropanoate is CCNc1nc(C2CC2)nc(SCCC(=O)OC)c1C.
What is the InChIKey of methyl 3-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylpropanoate?
The InChIKey is DICBRVSTFDTFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-4-15-12-9(2)14(20-8-7-11(18)19-3)17-13(16-12)10-5-6-10/h10H,4-8H2,1-3H3,(H,15,16,17).
What are the key properties of methyl 3-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylpropanoate?
methyl 3-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylpropanoate has a molecular weight of 295.41 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-cyclopropyl-6-(ethylamino)-5-methylpyrimidin-4-yl]sulfanylpropanoate is sourced from PubChem (CID 80990008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).