[3-[[2-[[6-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]morpholin-4-yl]methyl]phenyl] acetate

C21H27N3O5S — CID 3772166

IUPAC[3-[[2-[[6-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]morpholin-4-yl]methyl]phenyl] acetate
SMILESCOCc1cc(OCC2CN(Cc3cccc(OC(C)=O)c3)CCO2)nc(SC)n1
InChIInChI=1S/C21H27N3O5S/c1-15(25)29-18-6-4-5-16(9-18)11-24-7-8-27-19(12-24)14-28-20-10-17(13-26-2)22-21(23-20)30-3/h4-6,9-10,19H,7-8,11-14H2,1-3H3
InChIKeyAPKULPDMJGLMFR-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.55
Rot. Bonds9

About [3-[[2-[[6-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]morpholin-4-yl]methyl]phenyl] acetate

[3-[[2-[[6-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]morpholin-4-yl]methyl]phenyl] acetate (PubChem CID 3772166) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is [3-[[2-[[6-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]morpholin-4-yl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-[[6-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]morpholin-4-yl]methyl]phenyl] acetate
PubChem CID3772166
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name[3-[[2-[[6-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]morpholin-4-yl]methyl]phenyl] acetate
SMILESCOCc1cc(OCC2CN(Cc3cccc(OC(C)=O)c3)CCO2)nc(SC)n1
InChIInChI=1S/C21H27N3O5S/c1-15(25)29-18-6-4-5-16(9-18)11-24-7-8-27-19(12-24)14-28-20-10-17(13-26-2)22-21(23-20)30-3/h4-6,9-10,19H,7-8,11-14H2,1-3H3
InChIKeyAPKULPDMJGLMFR-UHFFFAOYSA-N
XLogP2.55
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]methyl]phenyl] acetate
CID 3859572
1-[2-[[6-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]morpholin-4-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 3758279
2-(chloromethyl)-4-[(3-methoxyphenyl)methyl]morpholine
CID 81213549
4-[(4-benzylmorpholin-2-yl)methoxy]benzoic acid
CID 67836991
(2S)-4-[(3,4-dichlorophenyl)methyl]-2-(phenoxymethyl)morpholine
CID 127031497
[3-[(4-ethylmorpholin-2-yl)methoxy]phenyl]methanamine
CID 79166497
(2S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]morpholine-2-carboxylic acid
CID 125438870
(2S)-2-[(4-methylpyrazol-1-yl)methyl]-4-[(3-propan-2-yloxyphenyl)methyl]morpholine
CID 95285743
methyl 2-[4-[(3-methylphenyl)methyl]morpholin-2-yl]acetate
CID 79822269
(2S)-4-[(4-chlorophenyl)methyl]-2-[(6-fluoro-2-pyridinyl)oxymethyl]morpholine
CID 127028182
2-[[4-[[3-(cyclohexylmethoxy)phenyl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043592
methyl 2-[4-[(3-bromophenyl)methyl]morpholin-2-yl]acetate
CID 79822600

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[6-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]morpholin-4-yl]methyl]phenyl] acetate?
The IUPAC name of [3-[[2-[[6-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]morpholin-4-yl]methyl]phenyl] acetate (CID 3772166) is [3-[[2-[[6-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]morpholin-4-yl]methyl]phenyl] acetate.
What is the SMILES notation for [3-[[2-[[6-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]morpholin-4-yl]methyl]phenyl] acetate?
The canonical SMILES for [3-[[2-[[6-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]morpholin-4-yl]methyl]phenyl] acetate is COCc1cc(OCC2CN(Cc3cccc(OC(C)=O)c3)CCO2)nc(SC)n1.
What is the InChIKey of [3-[[2-[[6-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]morpholin-4-yl]methyl]phenyl] acetate?
The InChIKey is APKULPDMJGLMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-15(25)29-18-6-4-5-16(9-18)11-24-7-8-27-19(12-24)14-28-20-10-17(13-26-2)22-21(23-20)30-3/h4-6,9-10,19H,7-8,11-14H2,1-3H3.
What are the key properties of [3-[[2-[[6-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]morpholin-4-yl]methyl]phenyl] acetate?
[3-[[2-[[6-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]morpholin-4-yl]methyl]phenyl] acetate has a molecular weight of 433.53 g/mol, XLogP of 2.55, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[[6-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]morpholin-4-yl]methyl]phenyl] acetate is sourced from PubChem (CID 3772166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).