methyl 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylpropanoate

C16H18ClN3O2S — CID 24670032

IUPACmethyl 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylpropanoate
SMILESCCc1nc(SC(C)C(=O)OC)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3O2S/c1-4-12-13(10-5-7-11(17)8-6-10)14(18)20-16(19-12)23-9(2)15(21)22-3/h5-9H,4H2,1-3H3,(H2,18,19,20)
InChIKeyHOHMMYOZWHJSBW-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.60
Rot. Bonds5

About methyl 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylpropanoate

methyl 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylpropanoate (PubChem CID 24670032) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is methyl 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylpropanoate
PubChem CID24670032
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Namemethyl 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylpropanoate
SMILESCCc1nc(SC(C)C(=O)OC)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3O2S/c1-4-12-13(10-5-7-11(17)8-6-10)14(18)20-16(19-12)23-9(2)15(21)22-3/h5-9H,4H2,1-3H3,(H2,18,19,20)
InChIKeyHOHMMYOZWHJSBW-UHFFFAOYSA-N
XLogP3.60
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylpropanoate?
The IUPAC name of methyl 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylpropanoate (CID 24670032) is methyl 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylpropanoate is CCc1nc(SC(C)C(=O)OC)nc(N)c1-c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylpropanoate?
The InChIKey is HOHMMYOZWHJSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-4-12-13(10-5-7-11(17)8-6-10)14(18)20-16(19-12)23-9(2)15(21)22-3/h5-9H,4H2,1-3H3,(H2,18,19,20).
What are the key properties of methyl 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylpropanoate?
methyl 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylpropanoate has a molecular weight of 351.86 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylpropanoate is sourced from PubChem (CID 24670032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).