[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

C20H22N4O3S — CID 8667973

IUPAC[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OCc2nnc(-c3cccc(C)c3)o2)c(C)n1
InChIInChI=1S/C20H22N4O3S/c1-12-6-5-7-15(10-12)19-24-23-17(27-19)11-26-18(25)9-8-16-13(2)21-20(28-4)22-14(16)3/h5-7,10H,8-9,11H2,1-4H3
InChIKeyMKFMEPBWGFTKKQ-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.85
Rot. Bonds7

About [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (PubChem CID 8667973) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
PubChem CID8667973
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OCc2nnc(-c3cccc(C)c3)o2)c(C)n1
InChIInChI=1S/C20H22N4O3S/c1-12-6-5-7-15(10-12)19-24-23-17(27-19)11-26-18(25)9-8-16-13(2)21-20(28-4)22-14(16)3/h5-7,10H,8-9,11H2,1-4H3
InChIKeyMKFMEPBWGFTKKQ-UHFFFAOYSA-N
XLogP3.85
TPSA91.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 9343649
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(3-methylphenoxy)acetate
CID 7853413
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(hydroxymethyl)benzoate
CID 8845155
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534134
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate
CID 9201836
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dichloro-5-fluorobenzoate
CID 8627067
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530949
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetamidobenzoate
CID 9015747
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788533
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]acetic acid
CID 43352231
methyl N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]carbamate
CID 110319437
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methylindole-2-carboxylate
CID 166189516

Frequently Asked Questions

What is the IUPAC name of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The IUPAC name of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (CID 8667973) is [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.
What is the SMILES notation for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The canonical SMILES for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is CSc1nc(C)c(CCC(=O)OCc2nnc(-c3cccc(C)c3)o2)c(C)n1.
What is the InChIKey of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The InChIKey is MKFMEPBWGFTKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-12-6-5-7-15(10-12)19-24-23-17(27-19)11-26-18(25)9-8-16-13(2)21-20(28-4)22-14(16)3/h5-7,10H,8-9,11H2,1-4H3.
What are the key properties of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate has a molecular weight of 398.49 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 8667973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).