benzyl 2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetate

C18H21N3O3S — CID 2147953

IUPACbenzyl 2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(N2CCOCC2)nc(SCC(=O)OCc2ccccc2)n1
InChIInChI=1S/C18H21N3O3S/c1-14-11-16(21-7-9-23-10-8-21)20-18(19-14)25-13-17(22)24-12-15-5-3-2-4-6-15/h2-6,11H,7-10,12-13H2,1H3
InChIKeyDVBVSRHNHAUFRF-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.46
Rot. Bonds6

About benzyl 2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetate

benzyl 2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetate (PubChem CID 2147953) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is benzyl 2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetate
PubChem CID2147953
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Namebenzyl 2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(N2CCOCC2)nc(SCC(=O)OCc2ccccc2)n1
InChIInChI=1S/C18H21N3O3S/c1-14-11-16(21-7-9-23-10-8-21)20-18(19-14)25-13-17(22)24-12-15-5-3-2-4-6-15/h2-6,11H,7-10,12-13H2,1H3
InChIKeyDVBVSRHNHAUFRF-UHFFFAOYSA-N
XLogP2.46
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of benzyl 2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetate (CID 2147953) is benzyl 2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for benzyl 2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for benzyl 2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetate is Cc1cc(N2CCOCC2)nc(SCC(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl 2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is DVBVSRHNHAUFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-14-11-16(21-7-9-23-10-8-21)20-18(19-14)25-13-17(22)24-12-15-5-3-2-4-6-15/h2-6,11H,7-10,12-13H2,1H3.
What are the key properties of benzyl 2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetate?
benzyl 2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 359.45 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 2147953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).